1-methyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 714724
• 分子式: C10H11F3N2O2S
• 平均质量: 280.2667496
• 单一同位素质量: 280.04933326
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCCSC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O2S/c1-15-5-2-3-7(9(15)17)8(16)14-4-6-18-10(11,12)13/h2-3,5H,4,6H2,1H3,(H,14,16)
• InChIKey: XLABECJYQZMFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3607855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3773925
• LogD (pH = 7.4): 1.3773923
• Log P: 1.3773928
• 摩尔折射率: 63.0877 cm^3
• 极化性: 22.951256 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.32
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5