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

• ChemBase编号: 695349
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)C(C)C)c1oc(c(c1)C)C
• Canonical SMILES: CC(c1onc(n1)Cn1cnc(c1c1oc(c(c1)C)C)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-13(2)21-23-18(24-27-21)11-25-12-22-19(16-8-6-5-7-9-16)20(25)17-10-14(3)15(4)26-17/h5-10,12-13H,11H2,1-4H3
• InChIKey: XPXJUCLTYVGOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[5-(4,5-dimethylfuran-2-yl)-4-phenylimidazol-1-yl]methyl}-5-isopropyl-1,2,4-oxadiazole
• 别名: 3-{[5-(4,5-dimethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-isopropyl-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): 4.672798
• LogD (pH = 7.4): 4.721211
• Log P: 4.7218695
• 摩尔折射率: 104.6507 cm^3
• 极化性: 41.357296 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: 4.23
• LOG S: -5.46
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5