5-methoxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 731562
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H19N3O4/c1-22(19(24)14-9-15(23)17(26-3)10-21-14)11-12-6-7-16(25-2)18-13(12)5-4-8-20-18/h4-10H,11H2,1-3H3,(H,21,23)
• InChIKey: SERSEGLBRMJWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1317375
• LogD (pH = 7.4): 1.126396
• Log P: 1.1322472
• 摩尔折射率: 98.253 cm^3
• 极化性: 37.93181 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.56
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5