2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 481163
• 分子式: C32H37N3O3
• 平均质量: 511.65448
• 单一同位素质量: 511.28349206
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCN(C)C)cc2c1c(ccc2)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(Cc1cc2cccc(c2nc1c1cccc(c1)C)C)CCN(C)C)OC
• InChI: InChI=1S/C32H37N3O3/c1-22-9-7-11-24(17-22)32-27(18-25-12-8-10-23(2)31(25)33-32)21-35(16-15-34(3)4)30(36)20-26-19-28(37-5)13-14-29(26)38-6/h7-14,17-19H,15-16,20-21H2,1-6H3
• InChIKey: BEINXSPJKVJMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0374424
• LogD (pH = 7.4): 4.797828
• Log P: 5.896752
• 摩尔折射率: 153.3072 cm^3
• 极化性: 61.77387 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.94
• LOG S: -4.7
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7