3-(2-methylpropyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 425486
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3/c1-11(2)8-13-9-14(24-21-13)16(22)18-10-15-19-20-17(23-15)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,18,22)
• InChIKey: GEFRZMKCJPQAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.111817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6994503
• LogD (pH = 7.4): 1.6993773
• Log P: 1.699452
• 摩尔折射率: 99.6874 cm^3
• 极化性: 33.29591 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.33
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6