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

• ChemBase编号: 731508
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-14(2)20(24)23(9-10-25-5)13-16-11-15-7-8-17(26-6)12-18(15)21-19(16)22(3)4/h7-8,11-12,14H,9-10,13H2,1-6H3
• InChIKey: XDEJTCKYNYOTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.484826
• LogD (pH = 7.4): 3.0260777
• Log P: 3.0405684
• 摩尔折射率: 104.2434 cm^3
• 极化性: 40.90485 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.76
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4