2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase编号: 120837
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: c1(c([nH]c2c1cccc2)C)C(c1ccc(cc1)OC)CN
• Canonical SMILES: NCC(c1c(C)[nH]c2c1cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N2O/c1-12-18(15-5-3-4-6-17(15)20-12)16(11-19)13-7-9-14(21-2)10-8-13/h3-10,16,20H,11,19H2,1-2H3
• InChIKey: WZKWOYOXPOFXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethanamine
• 别名: 2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethanamine

登记号

• PubChem SID: 162215190
• PubChem CID: 49756329

理论计算性质

• Acid pKa: 16.76059
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.023019405
• LogD (pH = 7.4): 0.8044923
• Log P: 3.0271044
• 摩尔折射率: 86.5524 cm^3
• 极化性: 34.62794 Å^3
• 极化表面积: 51.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true