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

• ChemBase编号: 640248
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H15N3O2S/c1-11-19-13(10-23-11)9-18-16(21)14-7-8-15(20-17(14)22)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,21)(H,20,22)
• InChIKey: JQJFJEMUIWRDHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90554214
• LogD (pH = 7.4): 0.905783
• Log P: 0.9065455
• 摩尔折射率: 90.2611 cm^3
• 极化性: 33.633633 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: 1.22
• LOG S: -2.62
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4