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

• ChemBase编号: 339353
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H18N4O2/c1-3-15-9-10-16(25-15)19-18(14-7-5-4-6-8-14)20-12-23(19)11-17-22-21-13(2)24-17/h4-10,12H,3,11H2,1-2H3
• InChIKey: IEMCQHCUMFNYEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3163953
• LogD (pH = 7.4): 2.3625996
• Log P: 2.3632283
• 摩尔折射率: 95.0579 cm^3
• 极化性: 37.750404 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: 2.34
• LOG S: -3.63
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5