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

• ChemBase编号: 566852
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(n(cnc1c1ccccc1)Cc1oc(nn1)c1ccccc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(cnc1c1ccccc1)Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C22H20N4O/c1-16(2)13-19-21(17-9-5-3-6-10-17)23-15-26(19)14-20-24-25-22(27-20)18-11-7-4-8-12-18/h3-13,15H,14H2,1-2H3
• InChIKey: PIOZVCMNBGOODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8985953
• LogD (pH = 7.4): 4.1960015
• Log P: 4.2020764
• 摩尔折射率: 118.1598 cm^3
• 极化性: 42.094852 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.13
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5