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

• ChemBase编号: 431473
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c(c2ncc[nH]2)cccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccccc1c1ncc[nH]1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11(2)10-15-22-18(25-23-15)12(3)21-17(24)14-7-5-4-6-13(14)16-19-8-9-20-16/h4-9,11-12H,10H2,1-3H3,(H,19,20)(H,21,24)
• InChIKey: CCLFZTAEDBLENM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4182613
• LogD (pH = 7.4): 2.9888153
• Log P: 3.008175
• 摩尔折射率: 105.54 cm^3
• 极化性: 35.92325 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.89
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6