![C39H37N5O7 Adenosin, N-Benzoyl-5'-O- [Bis (4-methoxyphenyl) phenylmethyl] -2'-o-methyl- (9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosin, N-Benzoyl-5'-O- [Bis (4-methoxyphenyl) phenylmethyl] -2'-o-methyl- (9ci, ACI) enthielt Bild](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosin, N-Benzoyl-5'-O- [Bis (4-methoxyphenyl) phenylmethyl] -2'-o-methyl- (9ci, aci)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 687.74 | - |
| Dichte (vorhergesagt) | 1,32 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3OC) C = 7C = CC = CC = CC7
Isomeres Lächeln
C (oc [c@h] 1o [c@h] ([c@h] (oc) [c @@ h] 1o) n2c = 3c (n = c2) = c (nc (= o) c4 = cc = cc = c4) n = cn3) (c5 = cc = c (OC) C5) (C6 = C. C6) C.
Inchi
Inchi = 1S/C39H37N5O7/C1-47-29-18-14-27 (15-19-29) 39 (26-12-8-5-9-13-26,28-16-20-30 (48-2) 21-17-28) 50-22-31-33 (45) 34 (49-3) 38 (51-31-33) 34 (49-3) 38 (51-3-33) 31) 44-24-42-32-35 (40-23-41-36 (32) 44) 43-37 (46) 25-10-6-4-7-11-25/H4-21,23-24,31,33-34,38,45H, 22H2,1-3H3, (H, 40,41,41,41-46), (3), (H, 40, 40,41,41-46).
34-, 38-/M1/S1
Inchi -Schlüssel
Sarhdaqoznkzcc-cjegosrcsa-n
1 anderer Name für diese Substanz
N-Benzoyl-5'-o- [Bis (4-methoxyphenyl) phenylmethyl] -2'-o-methyladenosin (ACI)
Spektren verfügbar
1H NMR
13c nmr
Masse
Eigenschaften verfügbar
Biologisch
Chemikalie
Dichte
Lipinski
Struktur verwandt
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 47800 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,63 x 105 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2,16 x 105 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2,23 x 105 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2,23 x 105 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2,18 x 105 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,79 x 105 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 64900 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 10600 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 3110 | 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 | 50200 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,71 x 105 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 2,26 x 105 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 2,34 x 105 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 2,34 x 105 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 2,29 x 105 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 68000 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 11200 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 3260 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.67 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.21 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.25 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.80 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.02 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.49 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 7,344 ± 0,723 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 2,7 x 10-6 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,2 x 10-5 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,7 x 10-6 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,4 x 10-6 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,6 x 10-6 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,7 x 10-5 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,9 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,4 x 10-6 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 3,9 x 10-9 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,8 x 10-8 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 5,4 x 10-9 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,1 x 10-9 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,0 x 10-9 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,0 x 10-9 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 4,0 x 10-9 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,9 x 10-9 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 8,3 x 10-8 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,8 x 10-7 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,9 x 10-9 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 687.74 | ||
| PKA | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | 1,39 ± 0,10 | Grundlegendste 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 | 1,32 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 518,5 ± 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 | 12 | (1) ACD | |
| H Akzeptoren | 12 | (1) ACD | |
| H Spender | 2 | (1) ACD | |
| H Spender/Akzeptorsum | 14 | (1) ACD | |
| logp | 7,344 ± 0,723 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 687.74 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 139 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
Spektren verfügbar
13c nmr
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