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

• ChemBase编号: 488124
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(C(=O)NC(c2nc(no2)CC(C)C)C)ncoc1C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ncoc1C)C)C
• InChI: InChI=1S/C13H18N4O3/c1-7(2)5-10-16-13(20-17-10)8(3)15-12(18)11-9(4)19-6-14-11/h6-8H,5H2,1-4H3,(H,15,18)
• InChIKey: FFJRCRCWLDTFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.521718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6266742
• LogD (pH = 7.4): 1.6266713
• Log P: 1.6266743
• 摩尔折射率: 72.9707 cm^3
• 极化性: 26.71292 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.8
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5