N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 411387
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2noc(c2)c2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O2/c1-10-7-14(17(18,19)20)23-15(22-10)9-21-16(25)12-8-13(26-24-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,21,25)
• InChIKey: AFDRSNYXPRQXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.46456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1012657
• LogD (pH = 7.4): 3.1012692
• Log P: 3.1012726
• 摩尔折射率: 87.0976 cm^3
• 极化性: 32.63893 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.49
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5