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

• ChemBase编号: 648153
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1c(onc1CC(C)C)C(NC(=O)Cc1onc(c1)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Cc1onc(c1)C)C)C
• InChI: InChI=1S/C14H20N4O3/c1-8(2)5-12-16-14(21-18-12)10(4)15-13(19)7-11-6-9(3)17-20-11/h6,8,10H,5,7H2,1-4H3,(H,15,19)
• InChIKey: DYXMOWHVWQVZRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7288038
• LogD (pH = 7.4): 1.7287909
• Log P: 1.7288088
• 摩尔折射率: 77.446 cm^3
• 极化性: 28.730381 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: 0.41
• LOG S: -1.68
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6