2-{[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 825403
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1c(cccc1C)C
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-14-8-7-9-15(2)19(14)21-20(17-10-5-4-6-11-17)22-13-25(21)12-18-24-23-16(3)26-18/h4-11,13H,12H2,1-3H3
• InChIKey: HJBWMVMPPMFEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{[5-(2,6-dimethylphenyl)-4-phenylimidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-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): 3.3830814
• LogD (pH = 7.4): 3.6037996
• Log P: 3.6077409
• 摩尔折射率: 103.0757 cm^3
• 极化性: 40.848923 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4