5-chloro-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 833362
• 分子式: C13H14ClN3O2S
• 平均质量: 311.78716
• 单一同位素质量: 311.04952538
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H14ClN3O2S/c1-7-8(2)20-11(17-7)3-4-15-12(18)10-5-9(14)6-16-13(10)19/h5-6H,3-4H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: PVIJGJNCQUVDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99887115
• LogD (pH = 7.4): 0.9945567
• Log P: 1.000111
• 摩尔折射率: 79.0499 cm^3
• 极化性: 29.5099 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: 0.54
• LOG S: -1.94
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4