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

• ChemBase编号: 528901
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)nocc1
• Canonical SMILES: O=C(c1nocc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)9(7-2-1-4-15-6-7)16-10(18)8-3-5-19-17-8/h1-6,9H,(H,16,18)
• InChIKey: WXUMNTDUYMXMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.251023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.25857
• LogD (pH = 7.4): 1.3187776
• Log P: 1.3196219
• 摩尔折射率: 58.6791 cm^3
• 极化性: 21.134018 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: 1.19
• LOG S: -3.05
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3