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

• ChemBase编号: 632610
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C12H10F3N3O2/c1-7-9(20-6-17-7)11(19)18-10(12(13,14)15)8-3-2-4-16-5-8/h2-6,10H,1H3,(H,18,19)
• InChIKey: VRMQWQKDRLMQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.020377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5014369
• LogD (pH = 7.4): 0.56164074
• Log P: 0.56248885
• 摩尔折射率: 62.7875 cm^3
• 极化性: 22.850212 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: 0.75
• LOG S: -3.36
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3