N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(2-methoxyethyl)benzamide

• ChemBase编号: 768729
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1ccc(NC(=O)C)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)NC(=O)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C25H30N4O4/c1-17(30)26-21-9-6-18(7-10-21)25(31)29(12-13-32-4)16-20-14-19-8-11-22(33-5)15-23(19)27-24(20)28(2)3/h6-11,14-15H,12-13,16H2,1-5H3,(H,26,30)
• InChIKey: RIMGOANVKZRLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(2-methoxyethyl)benzamide
• 别名: 4-(acetylamino)-N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.754999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3332427
• LogD (pH = 7.4): 2.8744428
• Log P: 2.888931
• 摩尔折射率: 130.5755 cm^3
• 极化性: 49.631374 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.8
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6