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

• ChemBase编号: 579333
• 分子式: C12H19N7O2
• 平均质量: 293.32496
• 单一同位素质量: 293.16002288
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Cn1nnnc1)CC
• Canonical SMILES: CCN(C(=O)Cn1cnnn1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C12H19N7O2/c1-4-18(12(20)7-19-8-13-16-17-19)6-10-14-11(21-15-10)5-9(2)3/h8-9H,4-7H2,1-3H3
• InChIKey: AOSPXKKRWVDSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4419188
• LogD (pH = 7.4): 0.4419189
• Log P: 0.4419189
• 摩尔折射率: 88.94 cm^3
• 极化性: 27.947166 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.82
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7