[(5-bromo-2-methoxyphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine

• ChemBase编号: 310930
• 分子式: C18H19BrN2O
• 平均质量: 359.26026
• 单一同位素质量: 358.06807524
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1CNCCc1c[nH]c2c1cccc2)Br
• InChI: InChI=1S/C18H19BrN2O/c1-22-18-7-6-15(19)10-14(18)11-20-9-8-13-12-21-17-5-3-2-4-16(13)17/h2-7,10,12,20-21H,8-9,11H2,1H3
• InChIKey: GPAHZRIDPUMZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-bromo-2-methoxyphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: [(5-bromo-2-methoxyphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• 别名: (5-bromo-2-methoxybenzyl)[2-(1H-indol-3-yl)ethyl]amine

登记号

• CAS号: 331970-54-8
• MDL号: MFCD01134966

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1181076
• LogD (pH = 7.4): 2.3664267
• Log P: 4.2545724
• 摩尔折射率: 93.8461 cm^3
• 极化性: 37.256813 Å^3
• 极化表面积: 37.05 Å^2