2,3-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}quinoxaline-6-carboxamide

• ChemBase编号: 337783
• 分子式: C14H14F3N3OS
• 平均质量: 329.3406696
• 单一同位素质量: 329.08096774
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCSC(F)(F)F)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C14H14F3N3OS/c1-8-9(2)20-12-7-10(3-4-11(12)19-8)13(21)18-5-6-22-14(15,16)17/h3-4,7H,5-6H2,1-2H3,(H,18,21)
• InChIKey: MOEVHVGRYKPTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{2-[(trifluoromethyl)thio]ethyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.802728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7689362
• LogD (pH = 7.4): 2.7690122
• Log P: 2.7690132
• 摩尔折射率: 77.961 cm^3
• 极化性: 30.274632 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.66
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5