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

• ChemBase编号: 742458
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(c(nc1)c1ccccc1)c1cocc1)Cc1nc(no1)C(C)(C)C
• Canonical SMILES: CC(c1noc(n1)Cn1cnc(c1c1cocc1)c1ccccc1)(C)C
• InChI: InChI=1S/C20H20N4O2/c1-20(2,3)19-22-16(26-23-19)11-24-13-21-17(14-7-5-4-6-8-14)18(24)15-9-10-25-12-15/h4-10,12-13H,11H2,1-3H3
• InChIKey: DPIXFMFCAFUHBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6327415
• LogD (pH = 7.4): 4.777572
• Log P: 4.7798243
• 摩尔折射率: 99.0833 cm^3
• 极化性: 39.665497 Å^3
• 极化表面积: 69.88 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: 4.81
• LOG S: -5.85
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5