1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 351775
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(CC1)N(C)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC(C1)N(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN3O/c1-26(2)20-10-11-27(15-20)14-18-12-17-6-9-21(28-3)13-22(17)25-23(18)16-4-7-19(24)8-5-16/h4-9,12-13,20H,10-11,14-15H2,1-3H3
• InChIKey: LCTOLHUJFOLQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7930479
• LogD (pH = 7.4): 2.1797876
• Log P: 4.518593
• 摩尔折射率: 115.1399 cm^3
• 极化性: 47.571156 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.46
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5