{[5-(1H-indol-5-yl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase编号: 570494
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: c1(cc(c2cc3c([nH]cc3)cc2)ccc1OC)CNC
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H18N2O/c1-18-11-15-10-13(4-6-17(15)20-2)12-3-5-16-14(9-12)7-8-19-16/h3-10,18-19H,11H2,1-2H3
• InChIKey: SPDLSIHBSAXAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1H-indol-5-yl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC传统名: {[5-(1H-indol-5-yl)-2-methoxyphenyl]methyl}(methyl)amine
• 别名: 1-[5-(1H-indol-5-yl)-2-methoxyphenyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 16.422304
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.03350001
• LogD (pH = 7.4): 1.4166845
• Log P: 3.1199107
• 摩尔折射率: 81.9919 cm^3
• 极化性: 34.38777 Å^3
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.71
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 4