2-oxo-6-phenyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 719437
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCSc1ccccn1
• InChI: InChI=1S/C19H17N3O2S/c23-18(21-12-13-25-17-8-4-5-11-20-17)15-9-10-16(22-19(15)24)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,23)(H,22,24)
• InChIKey: QLOPPNUCYGGWTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8622
• LogD (pH = 7.4): 1.8649863
• Log P: 1.8657807
• 摩尔折射率: 101.7293 cm^3
• 极化性: 38.090702 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6