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

• ChemBase编号: 332303
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-16-25-23(26-29-16)19-9-7-17(8-10-19)13-27-15-24-21(18-5-3-2-4-6-18)22(27)20-11-12-28-14-20/h2-10,15,20H,11-14H2,1H3
• InChIKey: UATQBCKJRHWVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(4-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-(4-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole
• 别名: 5-methyl-3-(4-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}phenyl)-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): 3.4793456
• LogD (pH = 7.4): 3.939044
• Log P: 3.9510186
• 摩尔折射率: 122.749 cm^3
• 极化性: 43.85545 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: 2.98
• LOG S: -4.57
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5