5-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 564723
• 分子式: C14H12F3N3O2
• 平均质量: 311.2591896
• 单一同位素质量: 311.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)12(9-2-1-5-18-6-9)20-13(21)10-11(8-3-4-8)22-7-19-10/h1-2,5-8,12H,3-4H2,(H,20,21)
• InChIKey: LJGSPSJRHKLQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.630485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4592466
• LogD (pH = 7.4): 1.5194573
• Log P: 1.5202985
• 摩尔折射率: 70.2896 cm^3
• 极化性: 25.752665 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: 1.68
• LOG S: -1.6
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5