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

• ChemBase编号: 778687
• 分子式: C31H40FN3O5
• 平均质量: 553.6648032
• 单一同位素质量: 553.29519962
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C1CC(OCC1)(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C1CCOC(C1)(C)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C31H40FN3O5/c1-31(2)18-21(13-15-40-31)30(36)35(14-12-20-8-10-23(32)11-9-20)19-22-16-24-25(33-29(22)34(3)4)17-26(37-5)28(39-7)27(24)38-6/h8-11,16-17,21H,12-15,18-19H2,1-7H3
• InChIKey: MZBMJHQBRUTJHE-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-(4-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Log P: 4.802673
• 摩尔折射率: 154.3166 cm^3
• 极化性: 59.986046 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5648448
• LogD (pH = 7.4): 4.6998615

Provided by Chembridge

• Log P: 5.02
• LOG S: -6.34
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0