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

• ChemBase编号: 463312
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: n1c(csc1CCNC(=O)c1[nH]c(=O)ccc1)c1ccccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N3O2S/c21-15-8-4-7-13(19-15)17(22)18-10-9-16-20-14(11-23-16)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,22)(H,19,21)
• InChIKey: KNPBMKGWZZOIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.576373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7876738
• LogD (pH = 7.4): 1.7851881
• Log P: 1.7877426
• 摩尔折射率: 90.6811 cm^3
• 极化性: 34.984695 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.59
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5