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

• ChemBase编号: 422443
• 分子式: C17H12F3N3O2
• 平均质量: 347.2912896
• 单一同位素质量: 347.0881613
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H12F3N3O2/c18-17(19,20)15(12-7-4-8-21-10-12)22-16(24)13-9-14(25-23-13)11-5-2-1-3-6-11/h1-10,15H,(H,22,24)
• InChIKey: YZQCELHLJLNVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-phenyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8257964
• LogD (pH = 7.4): 2.8860075
• Log P: 2.8868484
• 摩尔折射率: 83.6928 cm^3
• 极化性: 31.72499 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.56
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5