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

• ChemBase编号: 455202
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(n(c1)Cc1nc(on1)COC)CCc1ccccc1)c1ccccc1
• Canonical SMILES: COCc1onc(n1)Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-27-15-21-24-20(25-28-21)14-26-16-23-22(18-10-6-3-7-11-18)19(26)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
• InChIKey: XEDOVXQVOWYVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-{[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(methoxymethyl)-3-{[4-phenyl-5-(2-phenylethyl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-(methoxymethyl)-3-{[4-phenyl-5-(2-phenylethyl)-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): 3.6623418
• LogD (pH = 7.4): 4.267928
• Log P: 4.289279
• 摩尔折射率: 108.6769 cm^3
• 极化性: 42.052834 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8