[(3-chlorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine

• ChemBase编号: 311307
• 分子式: C17H17ClN2
• 平均质量: 284.78328
• 单一同位素质量: 284.10802623
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17ClN2/c18-15-5-3-4-13(10-15)11-19-9-8-14-12-20-17-7-2-1-6-16(14)17/h1-7,10,12,19-20H,8-9,11H2
• InChIKey: QDPIEYJXTMKWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: [(3-chlorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• 别名: (3-chlorobenzyl)[2-(1H-indol-3-yl)ethyl]amine

登记号

• CAS号: 155503-31-4
• MDL号: MFCD02177312

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.037317
• LogD (pH = 7.4): 1.8515118
• Log P: 4.2475357
• 摩尔折射率: 84.5649 cm^3
• 极化性: 34.021816 Å^3
• 极化表面积: 27.82 Å^2