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

• ChemBase编号: 366872
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13(2)19(24)23(8-9-25-5)12-15-10-14-6-7-16(20)11-17(14)21-18(15)22(3)4/h6-7,10-11,13H,8-9,12H2,1-5H3
• InChIKey: WDMDIACMKGMNLB-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)-2-methylpropanamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7408357
• LogD (pH = 7.4): 3.8014522
• Log P: 3.8022842
• 摩尔折射率: 102.585 cm^3
• 极化性: 40.249844 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: 3.94
• LOG S: -4.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4