5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 574652
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(nc(c1)C)CC)Cc1nc(no1)COc1ccccc1
• Canonical SMILES: CCc1nc(cn1Cc1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C16H18N4O2/c1-3-15-17-12(2)9-20(15)10-16-18-14(19-22-16)11-21-13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: UGAQVGFZPNHBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2-ethyl-4-methylimidazol-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-3-(phenoxymethyl)-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): 1.511434
• LogD (pH = 7.4): 2.6743672
• Log P: 2.8233643
• 摩尔折射率: 82.7108 cm^3
• 极化性: 31.102362 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 2.17
• LOG S: -3.23
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6