N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide

• ChemBase编号: 334158
• 分子式: C25H29ClN2O2
• 平均质量: 424.96296
• 单一同位素质量: 424.19175586
• SMILES: n1c(c(CN(C(=O)C(C)C)CCCOC)cc2c1cc(cc2)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C25H29ClN2O2/c1-17(2)25(29)28(11-6-12-30-4)16-21-14-19-10-9-18(3)13-23(19)27-24(21)20-7-5-8-22(26)15-20/h5,7-10,13-15,17H,6,11-12,16H2,1-4H3
• InChIKey: BIZKHGADUCSZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.704629
• LogD (pH = 7.4): 5.706219
• Log P: 5.7062397
• 摩尔折射率: 122.5137 cm^3
• 极化性: 50.039272 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.32
• LOG S: -5.8
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6