N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 548823
• 分子式: C27H35FN4O4
• 平均质量: 498.5896032
• 单一同位素质量: 498.26423384
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)Cc1ccc(F)cc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)Cc1ccc(cc1)F)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C27H35FN4O4/c1-30(2)12-13-32(24(33)14-18-8-10-20(28)11-9-18)17-19-15-21-22(29-27(19)31(3)4)16-23(34-5)26(36-7)25(21)35-6/h8-11,15-16H,12-14,17H2,1-7H3
• InChIKey: UDJRIKBJGTVJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-(4-fluorophenyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.73
• 极化表面积: 67.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5677093
• LogD (pH = 7.4): 2.3226962
• Log P: 3.5243654
• 摩尔折射率: 139.8823 cm^3
• 极化性: 54.17861 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 11