{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine

• ChemBase编号: 692204
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc2c(cc1CNCCc1cc(OC)ccc1)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2c(OC)ccc(c2nc1N1CCCC1)OC
• InChI: InChI=1S/C25H31N3O3/c1-29-20-8-6-7-18(15-20)11-12-26-17-19-16-21-22(30-2)9-10-23(31-3)24(21)27-25(19)28-13-4-5-14-28/h6-10,15-16,26H,4-5,11-14,17H2,1-3H3
• InChIKey: LVFBCFPIGSNSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• IUPAC传统名: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(3-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2139813
• LogD (pH = 7.4): 2.5053418
• Log P: 4.337669
• 摩尔折射率: 124.2676 cm^3
• 极化性: 48.858643 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.73
• LOG S: -5.08
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6