{2-[2-(benzyloxy)phenoxy]ethyl}[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine

• ChemBase编号: 161492
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OC[C@@H](O)CNCCOc1c(cccc1)OCc1ccccc1
• Canonical SMILES: O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCCOc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C30H30N2O4/c33-23(21-36-29-16-8-13-26-30(29)24-11-4-5-12-25(24)32-26)19-31-17-18-34-27-14-6-7-15-28(27)35-20-22-9-2-1-3-10-22/h1-16,23,31-33H,17-21H2/t23-/m0/s1
• InChIKey: BBRBNXRUKJWSHW-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(benzyloxy)phenoxy]ethyl}[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• IUPAC传统名: {2-[2-(benzyloxy)phenoxy]ethyl}[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• 别名: (2S)-1-(9H-Carbazol-4-yloxy)-3-[[2-[2-(phenylmethoxy)phenoxy]ethyl]amino]-2-propanol; (S)-(-)-O-Benzyl-O-desmethylcarvedilol

登记号

• CAS号: 1217640-12-4
• PubChem SID: 162255627
• PubChem CID: 40427194

理论计算性质

• Acid pKa: 14.030431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2088392
• LogD (pH = 7.4): 3.7948344
• Log P: 5.1493278
• 摩尔折射率: 140.2503 cm^3
• 极化性: 57.534992 Å^3
• 极化表面积: 75.74 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B234875

An optically active metabolite of the nonselective β-adrenergic blocker with α1-blocking activity. [α]D= -18.7 (c= 0.1 methanol)