2-(pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide

• ChemBase编号: 96014
• 分子式: C15H11F3N2O2
• 平均质量: 308.2552496
• 单一同位素质量: 308.07726226
• SMILES: O1C(C1c1ccc(cc1)C(F)(F)F)(c1ccccn1)C(=O)N
• Canonical SMILES: NC(=O)C1(OC1c1ccc(cc1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H11F3N2O2/c16-15(17,18)10-6-4-9(5-7-10)12-14(22-12,13(19)21)11-3-1-2-8-20-11/h1-8,12H,(H2,19,21)
• InChIKey: JJCOKAXGWVWSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• IUPAC传统名: 2-(pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide
• 别名: 2-(2-pyridyl)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxamide

登记号

• MDL号: MFCD00099709
• PubChem SID: 162082663
• PubChem CID: 2780827

理论计算性质

• Acid pKa: 13.399628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4642808
• LogD (pH = 7.4): 2.4666886
• Log P: 2.4667192
• 摩尔折射率: 71.0005 cm^3
• 极化性: 26.870014 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true