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

• ChemBase编号: 793057
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4O2/c1-9(2)6-11-8-12(25-23-11)15(24)20-5-4-14-21-10(3)7-13(22-14)16(17,18)19/h7-9H,4-6H2,1-3H3,(H,20,24)
• InChIKey: XVXIZDGKWXGLKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.455753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8258343
• LogD (pH = 7.4): 2.8258183
• Log P: 2.8258533
• 摩尔折射率: 85.4008 cm^3
• 极化性: 30.976877 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7