N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 863829
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cn(c(=O)cc1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C19H19N3O3/c1-21-12-14(7-9-17(21)23)19(24)22(2)11-13-6-8-16(25-3)18-15(13)5-4-10-20-18/h4-10,12H,11H2,1-3H3
• InChIKey: MVXXPCICPGLWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0400219
• LogD (pH = 7.4): 1.0404524
• Log P: 1.0404578
• 摩尔折射率: 95.5539 cm^3
• 极化性: 37.239063 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.05
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4