N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

• ChemBase编号: 596275
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-16-5-7-17(8-6-16)23(28)27(11-12-29-4)15-19-13-18-9-10-20(24)14-21(18)25-22(19)26(2)3/h5-10,13-14H,11-12,15H2,1-4H3
• InChIKey: YCHOWFVCMHQKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.864919
• LogD (pH = 7.4): 4.925526
• Log P: 4.9263577
• 摩尔折射率: 119.0953 cm^3
• 极化性: 45.869366 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.22
• LOG S: -5.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5