12-(9H-carbazol-4-yl)-8-[2-(2-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-1,12-dioxa-4,8-diazadodecane-6,10-diol

• ChemBase编号: 163840
• 分子式: C36H43N3O7
• 平均质量: 629.74252
• 单一同位素质量: 629.31010073
• SMILES: c1(OCC(CN(CCOc2c(cccc2)OC)CC(CNCCOc2c(cccc2)OC)O)O)c2c(ccc1)[nH]c1c2cccc1
• Canonical SMILES: COc1ccccc1OCCN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CC(CNCCOc1ccccc1OC)O
• InChI: InChI=1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)23-39(19-21-45-34-16-8-6-14-32(34)43-2)24-27(41)25-46-35-17-9-12-30-36(35)28-10-3-4-11-29(28)38-30/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
• InChIKey: UGTOXYJJIRJNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(9H-carbazol-4-yl)-8-[2-(2-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-1,12-dioxa-4,8-diazadodecane-6,10-diol
• IUPAC传统名: 12-(9H-carbazol-4-yl)-8-[2-(2-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-1,12-dioxa-4,8-diazadodecane-6,10-diol
• 别名: 1-[[4-(2-Hydroxy-3-[[2-(methoxyphenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol; 1-(9H-Carbazol-4-yloxy)-3-[[2-hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propyl][2-(2-methoxyphenoxy)ethyl]amino]-2-propanol; Carvedilol Related Compound A

登记号

• CAS号: 1076199-79-5
• PubChem SID: 162257975
• PubChem CID: 45038583

理论计算性质

• Acid pKa: 13.9036045
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.06620067
• LogD (pH = 7.4): 2.46593
• Log P: 4.2995424
• 摩尔折射率: 176.6347 cm^3
• 极化性: 72.01799 Å^3
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - C184650

An impurity from the process of Carvedilol (C184625). Carvedilol impurity A.