5-(2-methylpropyl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 837943
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1(c(ncc1)C1COCC1)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1ccnc1C1COCC1)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)7-13-16-12(17-20-13)8-18-5-4-15-14(18)11-3-6-19-9-11/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: UOLLWOUIEGXPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methylpropyl)-3-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-isobutyl-3-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95949304
• LogD (pH = 7.4): 1.8126023
• Log P: 1.8926194
• 摩尔折射率: 75.3025 cm^3
• 极化性: 28.188667 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.86
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5