N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 502883
• 分子式: C32H36FN3O4
• 平均质量: 545.6443432
• 单一同位素质量: 545.26898487
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C32H36FN3O4/c1-21-7-10-24-19-25(32(35(2)3)34-27(24)15-21)20-36(14-13-22-8-11-26(33)12-9-22)30(37)18-23-16-28(38-4)31(40-6)29(17-23)39-5/h7-12,15-17,19H,13-14,18,20H2,1-6H3
• InChIKey: IXBLCTLAKBUJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.4633536
• LogD (pH = 7.4): 6.0171537
• Log P: 6.0322766
• 摩尔折射率: 156.272 cm^3
• 极化性: 60.32348 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.56
• LOG S: -7.32
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7