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

• ChemBase编号: 746481
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O3/c1-12(2)10-14-11-15(24-21-14)17(23)19-9-8-16-20-18(25-22-16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,19,23)
• InChIKey: YEELEUQGBGUPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.161944
• LogD (pH = 7.4): 3.1619103
• Log P: 3.161945
• 摩尔折射率: 104.261 cm^3
• 极化性: 35.13101 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7