![C31H30N2O7 6H-FURO [2 ', 3': 4,5] Oxazolo [3,2-A] Pyrimidin-6-One, 2-[Bis (4-Methoxy Phenyl) Phenylmethoxy] -Methyl] -2,3a, 9a-Tetrahydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydroxy-7-methyl-7-methyl-7-methyl-7-methyl-, methyl-7-methyl-, methyl-7-methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl- ( (2r, 3r, 3as, 9ar)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-FURO [2 ', 3': 4,5] Oxazolo [3,2-A] Pyrimidin-6-One, 2-[Bis (4-Methoxy Phenyl) Phenylmethoxy] -Methyl] -2,3a, 9a-Tetrahydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydroxy-7-methyl-7-methyl-7-methyl-7-methyl-, methyl-7-methyl-, methyl-7-methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl- ( (2r, 3r, 3as, 9ar)- (9ci, ACI) Vorhanden](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-FURO [2 ', 3': 4,5] Oxazolo [3,2-A] Pyrimidin-6-One, 2-[Bis (4-Methoxy Phenyl) Phenylmethoxy] -Methyl] -2,3a, 9a-Tetrahydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydro-3-Hydroxy-7-methyl-7-methyl-7-methyl-7-methyl-, methyl-7-methyl-, methyl-7-methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl-, methyl- ( (2r, 3r, 3as, 9ar)- (9CI, ACI)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 542.58 | - |
| Siedepunkt (vorhergesagt) | 692,9 ± 65,0 ° C. | Drücken Sie: 760 Torr |
| Dichte (vorhergesagt) | 1,33 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 12,51 ± 0,60 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln O = C1N = C2OC3C (O) C (OC3N2C = C1C) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomerales Lächeln C (oc [c@h] 1o [c @@] 2 ([c@] ([c @@ h] 1o) (OC = 3N2C = C (c) C (= O) n3 [h]) [h]) (c4 = cc = c (oc) c = c4) (c5 = cc = c (cc = c) c
Inchi
Inchi = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20,21-9-13-23 (36-2) 14-10-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/M1/S1
Inchi -Schlüssel
Bqeqceznlikssh-cithkvlssa-n
1 anderer Name für diese Substanz
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′,3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spektren verfügbar
1H NMR
13c nmr
Masse
| Eigenschaften verfügbar |
| Biologisch |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
| Thermal |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 2800 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2800 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2790 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Chemikalie
| Eigentum | Wert | Zustand | Quelle |
| Koc | 10200 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 10200 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 4,839 ± 0,618 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 3,6 x 10-4 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-4 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 6,6 x 10-7 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,7 x 10-7 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,6 x 10-7 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 542.58 | ||
| PKA | 12,51 ± 0,60 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | -4,38 ± 0,60 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
| Dampfdruck | 3,73 x 10-20 Torr | Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,33 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 404,9 ± 7,0 cm3/mol | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 9 | (1) ACD | |
| H Akzeptoren | 9 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Spender/Akzeptorsum | 10 | (1) ACD | |
| logp | 4,839 ± 0,618 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 542.58 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 99.1 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Siedepunkt | 692,9 ± 65,0 ° C. | Drücken Sie: 760 Torr | (1) ACD |
| Enthalpie der Verdampfung | 106,61 ± 3,0 kJ/mol | Drücken Sie: 760 Torr | (1) ACD |
| Flammpunkt | 372,8 ± 34,3 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13c nmr
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