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

• ChemBase编号: 587223
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)CC)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1n(cnc1c1ccccc1)Cc1noc(n1)CC
• InChI: InChI=1S/C22H22N4O2/c1-4-20-24-19(25-28-20)13-26-14-23-21(16-8-6-5-7-9-16)22(26)17-11-10-15(2)12-18(17)27-3/h5-12,14H,4,13H2,1-3H3
• InChIKey: LZVKVNZEFIONIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.613694
• LogD (pH = 7.4): 4.774445
• Log P: 4.777003
• 摩尔折射率: 108.9988 cm^3
• 极化性: 43.41583 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: 3.46
• LOG S: -4.88
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6