N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 412160
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C20H21N3O3/c1-12-10-13(2)22-19(24)17(12)20(25)23(3)11-14-7-8-16(26-4)18-15(14)6-5-9-21-18/h5-10H,11H2,1-4H3,(H,22,24)
• InChIKey: GCSOCVCDSKDTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4139683
• LogD (pH = 7.4): 1.4143101
• Log P: 1.414405
• 摩尔折射率: 100.8334 cm^3
• 极化性: 39.08202 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4