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

• ChemBase编号: 722521
• 分子式: C14H13F3N2O2S
• 平均质量: 330.3254296
• 单一同位素质量: 330.06498333
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-8-2-3-11-9(6-8)10(7-12(20)19-11)13(21)18-4-5-22-14(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,21)(H,19,20)
• InChIKey: MRNXPBUFFOKUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-quinoline-4-carboxamide
• 别名: 6-methyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.30874
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1512623
• LogD (pH = 7.4): 3.151262
• Log P: 3.1512625
• 摩尔折射率: 80.391 cm^3
• 极化性: 28.93809 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: 3.21
• LOG S: -4.35
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5