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

• ChemBase编号: 437720
• 分子式: C12H12ClN3O2S
• 平均质量: 297.76058
• 单一同位素质量: 297.03387532
• SMILES: c1(C(=O)NC(c2nc(cs2)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C12H12ClN3O2S/c1-6-5-19-12(15-6)7(2)16-10(17)8-3-9(13)11(18)14-4-8/h3-5,7H,1-2H3,(H,14,18)(H,16,17)
• InChIKey: NEYCWYWQJQPHKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.685804
• LogD (pH = 7.4): 0.6805207
• Log P: 0.68600166
• 摩尔折射率: 73.7881 cm^3
• 极化性: 27.769314 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.94
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3