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

• ChemBase编号: 779456
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C20H27N3O3/c1-22(2)19-16(11-15-7-8-17(26-4)12-18(15)21-19)13-23(9-10-25-3)20(24)14-5-6-14/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3
• InChIKey: CBJAIHJSFHVELT-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)cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclopropanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0211003
• LogD (pH = 7.4): 2.562352
• Log P: 2.5768423
• 摩尔折射率: 102.4412 cm^3
• 极化性: 40.173676 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: 2.98
• LOG S: -3.61
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5