1-ethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 376433
• 分子式: C11H13F3N2O2S
• 平均质量: 294.2933296
• 单一同位素质量: 294.06498333
• SMILES: c1(=O)cc(C(=O)NCCSC(F)(F)F)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2S/c1-2-16-5-3-8(7-9(16)17)10(18)15-4-6-19-11(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,15,18)
• InChIKey: RRIPFUYUBKBUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.582011
• LogD (pH = 7.4): 1.5820112
• Log P: 1.5820115
• 摩尔折射率: 67.7612 cm^3
• 极化性: 24.74824 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: 1.79
• LOG S: -2.88
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6