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

• ChemBase编号: 671908
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(c2oc(cc2)C)c(nc1)c1ccccc1)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(n1cnc(c1c1ccc(o1)C)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-4-17-22-20(26-23-17)14(3)24-12-21-18(15-8-6-5-7-9-15)19(24)16-11-10-13(2)25-16/h5-12,14H,4H2,1-3H3
• InChIKey: OELDGNMLVWZSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{1-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-{1-[5-(5-methylfuran-2-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{1-[5-(5-methyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-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): 4.1636543
• LogD (pH = 7.4): 4.2092786
• Log P: 4.2098966
• 摩尔折射率: 99.5289 cm^3
• 极化性: 39.592606 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: 3.69
• LOG S: -4.9
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5