[(2H5)benzyl][3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine

• ChemBase编号: 161466
• 分子式: C31H32N2O4
• 平均质量: 496.59678
• 单一同位素质量: 496.23620751
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CN(CCOc1ccccc1OC)Cc1ccccc1)O
• Canonical SMILES: COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C31H32N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-17,24,32,34H,18-22H2,1H3
• InChIKey: FFZGDNBZNMTOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(^2H₅)benzyl][3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine
• IUPAC传统名: [(^2H₅)benzyl][3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine
• 别名: 1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl][(phenyl-d5)methyl)]amino]-2-propanol; N-Benzyl Carvedilol-d5

登记号

• PubChem SID: 162255601
• PubChem CID: 71313793

理论计算性质

• Acid pKa: 14.021995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7427332
• LogD (pH = 7.4): 4.507984
• Log P: 5.5323753
• 摩尔折射率: 145.545 cm^3
• 极化性: 59.407257 Å^3
• 极化表面积: 66.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 48-51°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B233672

Labelled Carvedilol (C184625) impurity. A new degradation product in Carvedilol tablets.

参考文献

• Karle, C., et al.: Cardiovasc. Res., 49, 361 (2001)
• Chen, J., et al.: Acta Cardiol. Sin., 19, 93 (2001)
• Xiang, T., et al.: Pharm. Res., 22, 1205 (2001)