N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 568386
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)c1noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-9(2)14-7-12(23-26-14)16(25)21-8-15-22-11-6-10(17(18,19)20)4-5-13(11)24(15)3/h4-7,9H,8H2,1-3H3,(H,21,25)
• InChIKey: KMCZEHWLTYYUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.303115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.009855
• LogD (pH = 7.4): 3.0696096
• Log P: 3.0704367
• 摩尔折射率: 88.9689 cm^3
• 极化性: 33.24084 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5