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

• ChemBase编号: 484041
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C15H16F3N3O2/c1-9(2)6-11-7-12(23-21-11)14(22)20-13(15(16,17)18)10-4-3-5-19-8-10/h3-5,7-9,13H,6H2,1-2H3,(H,20,22)
• InChIKey: RCWKKGPBOGSUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.442615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3562136
• LogD (pH = 7.4): 2.4163928
• Log P: 2.4172664
• 摩尔折射率: 77.2966 cm^3
• 极化性: 28.243338 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6