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

• ChemBase编号: 384183
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1c(c2nnn[nH]2)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1c1nnn[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-24(10-14-18-15(26-21-14)9-11(2)3)17(25)13-8-6-5-7-12(13)16-19-22-23-20-16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20,22,23)
• InChIKey: PROSBFUJRXYPEB-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-5-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 113.69 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.133101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3664439
• LogD (pH = 7.4): 0.98999804
• Log P: 2.532944
• 摩尔折射率: 109.9972 cm^3
• 极化性: 36.063732 Å^3
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 7