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

• ChemBase编号: 163843
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1ccc2c(c1)c1c([nH]2)cccc1OCC(CNCCOc1c(cccc1)OCCN)O
• Canonical SMILES: NCCOc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O
• InChI: InChI=1S/C25H29N3O4/c26-12-14-30-22-9-3-4-10-23(22)31-15-13-27-16-18(29)17-32-24-11-5-8-21-25(24)19-6-1-2-7-20(19)28-21/h1-11,18,27-29H,12-17,26H2
• InChIKey: MQASJEXGQFESBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2-aminoethoxy)phenoxy]ethyl}[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• IUPAC传统名: {2-[2-(2-aminoethoxy)phenoxy]ethyl}[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• 别名: N-(9H-carbazol-4-yloxy)propan-2-ol)-1,2-Bis(2-aminoethoxy)benzene; Carvedilol Monoalkylpyrocatechol Impurity

登记号

• PubChem SID: 162257978
• PubChem CID: 71314576

理论计算性质

• Acid pKa: 14.030438
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.2744431
• LogD (pH = 7.4): -0.5829692
• Log P: 2.6278706
• 摩尔折射率: 123.5875 cm^3
• 极化性: 51.271893 Å^3
• 极化表面积: 101.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C184670

A Carvedilol (C184625) impurity.