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

• ChemBase编号: 395907
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C18H18N6O/c1-3-23-11-19-9-15(23)18-17(14-7-5-4-6-8-14)20-12-24(18)10-16-22-21-13(2)25-16/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: NGEWRAPPABFJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51670426
• LogD (pH = 7.4): 0.9478579
• Log P: 0.96291316
• 摩尔折射率: 95.4709 cm^3
• 极化性: 37.683575 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.59
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5