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

• ChemBase编号: 568835
• 分子式: C32H35FN4O5
• 平均质量: 574.6425032
• 单一同位素质量: 574.25914846
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1ccc(NC(=O)C)cc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccc(cc1)NC(=O)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C32H35FN4O5/c1-20(38)34-25-13-9-22(10-14-25)32(39)37(16-15-21-7-11-24(33)12-8-21)19-23-17-26-27(35-31(23)36(2)3)18-28(40-4)30(42-6)29(26)41-5/h7-14,17-18H,15-16,19H2,1-6H3,(H,34,38)
• InChIKey: LGBIRIDJFCOXGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.755526
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5386302
• LogD (pH = 7.4): 4.6736054
• Log P: 4.7764
• 摩尔折射率: 162.0424 cm^3
• 极化性: 61.38864 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 5.66
• LOG S: -7.66
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 7