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

• ChemBase编号: 535222
• 分子式: C14H13F3N2O2S
• 平均质量: 330.3254296
• 单一同位素质量: 330.06498333
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCCSC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-19-11-5-3-2-4-9(11)8-10(13(19)21)12(20)18-6-7-22-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)
• InChIKey: IAEGATQNJUCVFH-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-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}quinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.406135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.598063
• LogD (pH = 7.4): 2.5980628
• Log P: 2.5980632
• 摩尔折射率: 78.5408 cm^3
• 极化性: 29.012785 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: 3.04
• LOG S: -4.21
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5