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

• ChemBase编号: 787590
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(nc(no1)CNC(=O)c1noc(c1)CC(C)C)c1c(F)cccc1F
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCc1noc(n1)c1c(F)cccc1F)C
• InChI: InChI=1S/C17H16F2N4O3/c1-9(2)6-10-7-13(22-25-10)16(24)20-8-14-21-17(26-23-14)15-11(18)4-3-5-12(15)19/h3-5,7,9H,6,8H2,1-2H3,(H,20,24)
• InChIKey: KJDGOAPGGCMELX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5766277
• LogD (pH = 7.4): 3.5766187
• Log P: 3.576628
• 摩尔折射率: 100.2002 cm^3
• 极化性: 32.8289 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
• Acid pKa: 12.030678

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6