4,6-dimethyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 836109
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1sc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(sc1CNC(=O)c1c(C)cc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-11-9-12(2)21-18(24)16(11)17(23)20-10-15-13(3)22-19(25-15)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: WBCGWBJGROVFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0342455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.137938
• LogD (pH = 7.4): 2.1380267
• Log P: 2.1381183
• 摩尔折射率: 110.2378 cm^3
• 极化性: 37.913948 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.7
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4