5-chloro-4,6-dimethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 790687
• 分子式: C11H12ClF3N2O2S
• 平均质量: 328.7383896
• 单一同位素质量: 328.02601097
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1c(C)c(Cl)c([nH]c1=O)C)NCCSC(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O2S/c1-5-7(10(19)17-6(2)8(5)12)9(18)16-3-4-20-11(13,14)15/h3-4H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: OYDHGQWNFRWGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.107721
• LogD (pH = 7.4): 2.105698
• Log P: 2.107747
• 摩尔折射率: 73.0083 cm^3
• 极化性: 26.705976 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.28
• LOG S: -3.54
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5