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

• ChemBase编号: 562793
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c(c2nnn[nH]2)cccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccccc1c1nnn[nH]1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-9(2)8-13-18-16(25-21-13)10(3)17-15(24)12-7-5-4-6-11(12)14-19-22-23-20-14/h4-7,9-10H,8H2,1-3H3,(H,17,24)(H,19,20,22,23)
• InChIKey: GFFKMFLMUNJRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1339474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3060455
• LogD (pH = 7.4): 0.92913836
• Log P: 2.4720688
• 摩尔折射率: 104.8458 cm^3
• 极化性: 34.231403 Å^3
• 极化表面积: 122.48 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: 7
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 6