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

• ChemBase编号: 700792
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2n(ccn2)CC)n(Cc2nc(on2)Cc2ccccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-2-23-10-8-19-17(23)18-20-9-11-24(18)13-15-21-16(25-22-15)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
• InChIKey: SZIQCJOZTARCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-benzyl-3-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 1-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1'-ethyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.841153
• LogD (pH = 7.4): 2.9570901
• Log P: 2.958817
• 摩尔折射率: 115.4786 cm^3
• 极化性: 34.981255 Å^3
• 极化表面积: 74.56 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: 2.69
• LOG S: -3.94
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6