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

• ChemBase编号: 465523
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(noc(c1)CC(C)C)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1noc(c1)CC(C)C)C
• InChI: InChI=1S/C14H20N4O3/c1-5-12-16-14(21-18-12)9(4)15-13(19)11-7-10(20-17-11)6-8(2)3/h7-9H,5-6H2,1-4H3,(H,15,19)
• InChIKey: PVFZLIQMTAMQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.119792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6128125
• LogD (pH = 7.4): 2.6128051
• Log P: 2.6128128
• 摩尔折射率: 78.2273 cm^3
• 极化性: 28.538742 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: 1.8
• LOG S: -2.87
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6