N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 404126
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: C(NC(=O)c1nocc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nocc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)9(7-3-1-2-5-15-7)16-10(18)8-4-6-19-17-8/h1-6,9H,(H,16,18)
• InChIKey: BCAKGUZHZYOXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9457283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.543688
• LogD (pH = 7.4): 1.4582092
• Log P: 1.553283
• 摩尔折射率: 58.232 cm^3
• 极化性: 21.135006 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.37
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4