N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 369606
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13(2)17-10-9-16(18(22)20-17)19(23)21(4)11-12-24-15-7-5-14(3)6-8-15/h5-10,13H,11-12H2,1-4H3,(H,20,22)
• InChIKey: NCGIAIVVWWAPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.69378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0177538
• LogD (pH = 7.4): 3.017561
• Log P: 3.0177565
• 摩尔折射率: 102.6422 cm^3
• 极化性: 38.439926 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.05
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6