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

• ChemBase编号: 546560
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)C)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)Cn1cnc(c1c1cc(C)cc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-9-16(2)11-18(10-15)22-21(17-7-5-4-6-8-17)23-14-26(22)12-19-24-20(13-27-3)28-25-19/h4-11,14H,12-13H2,1-3H3
• InChIKey: RTVBQBVTTRNPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(methoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[5-(3,5-dimethylphenyl)-4-phenylimidazol-1-yl]methyl}-5-(methoxymethyl)-1,2,4-oxadiazole
• 别名: 3-{[5-(3,5-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(methoxymethyl)-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): 4.359197
• LogD (pH = 7.4): 4.59027
• Log P: 4.594354
• 摩尔折射率: 109.4033 cm^3
• 极化性: 43.427654 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.9
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6