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

• ChemBase编号: 724638
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4O2/c1-8(2)4-10-6-11(22-24-10)14(23)19-7-13-20-9(3)5-12(21-13)15(16,17)18/h5-6,8H,4,7H2,1-3H3,(H,19,23)
• InChIKey: XYCNWWQDXNCPJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9465876
• LogD (pH = 7.4): 2.9465873
• Log P: 2.9465947
• 摩尔折射率: 80.9072 cm^3
• 极化性: 29.174858 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5