N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 676639
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCO)c[nH]c(=O)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(=O)[nH]c1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H18N2O3S/c1-22-14-5-2-12(3-6-14)11-18(8-9-19)16(21)13-4-7-15(20)17-10-13/h2-7,10,19H,8-9,11H2,1H3,(H,17,20)
• InChIKey: LLQGUDCHKANSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.587045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7549098
• LogD (pH = 7.4): 0.75466347
• Log P: 0.7549135
• 摩尔折射率: 89.3239 cm^3
• 极化性: 33.6151 Å^3

Provided by Chembridge

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.1