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

• ChemBase编号: 617926
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)C)OC)Cc1nnc(o1)C
• Canonical SMILES: COc1cc(ccc1C)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C21H20N4O2/c1-14-9-10-17(11-18(14)26-3)21-20(16-7-5-4-6-8-16)22-13-25(21)12-19-24-23-15(2)27-19/h4-11,13H,12H2,1-3H3
• InChIKey: UWDHGIUHZVOCQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7163363
• LogD (pH = 7.4): 2.93281
• Log P: 2.9366481
• 摩尔折射率: 104.4977 cm^3
• 极化性: 41.569584 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: 2.44
• LOG S: -3.91
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5