1-(4-chlorophenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 686484
• 分子式: C27H31ClN4O3
• 平均质量: 495.01304
• 单一同位素质量: 494.20846855
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)cc2c(c3)OCO2)N(C)C)CCN(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCN(C(=O)C1(CC1)c1ccc(cc1)Cl)Cc1cc2cc3OCOc3cc2nc1N(C)C)C
• InChI: InChI=1S/C27H31ClN4O3/c1-30(2)11-12-32(26(33)27(9-10-27)20-5-7-21(28)8-6-20)16-19-13-18-14-23-24(35-17-34-23)15-22(18)29-25(19)31(3)4/h5-8,13-15H,9-12,16-17H2,1-4H3
• InChIKey: WVVZFUQIPYMCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2984773
• LogD (pH = 7.4): 3.603475
• Log P: 4.7172303
• 摩尔折射率: 138.1213 cm^3
• 极化性: 54.246696 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.44
• LOG S: -3.34
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6