N-[2-(dimethylamino)ethyl]-3,4-dimethoxy-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 445791
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: n1c(c(CN(C(=O)c2cc(c(cc2)OC)OC)CCN(C)C)cc2c1c(ccc2)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N(Cc1cc2cccc(c2nc1c1cccc(c1)C)C)CCN(C)C
• InChI: InChI=1S/C31H35N3O3/c1-21-9-7-11-23(17-21)30-26(18-24-12-8-10-22(2)29(24)32-30)20-34(16-15-33(3)4)31(35)25-13-14-27(36-5)28(19-25)37-6/h7-14,17-19H,15-16,20H2,1-6H3
• InChIKey: KAFFBQNQIUKHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,4-dimethoxy-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,4-dimethoxy-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3,4-dimethoxy-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0576532
• LogD (pH = 7.4): 4.8181076
• Log P: 5.9165864
• 摩尔折射率: 149.2558 cm^3
• 极化性: 59.703644 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -3.85
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6