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

• ChemBase编号: 716535
• 分子式: C12H15F3N2O2S
• 平均质量: 308.3199096
• 单一同位素质量: 308.08063339
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NCCSC(F)(F)F)C
• InChI: InChI=1S/C12H15F3N2O2S/c1-7(2)9-4-3-8(11(19)17-9)10(18)16-5-6-20-12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: OVNUQGNVODUINJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.694107
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.243282
• LogD (pH = 7.4): 2.2430892
• Log P: 2.2432847
• 摩尔折射率: 73.0057 cm^3
• 极化性: 26.550228 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.38
• LOG S: -3.48
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6