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

• ChemBase编号: 582934
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: n1(c(ncc1)c1cc(c2occc2)ccc1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cccc(c1)c1ccco1
• InChI: InChI=1S/C18H16N4O2/c1-2-17-20-16(21-24-17)12-22-9-8-19-18(22)14-6-3-5-13(11-14)15-7-4-10-23-15/h3-11H,2,12H2,1H3
• InChIKey: WXRREYHNFQHNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-({2-[3-(furan-2-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-({2-[3-(furan-2-yl)phenyl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-ethyl-3-({2-[3-(2-furyl)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): 3.1135569
• LogD (pH = 7.4): 3.6719708
• Log P: 3.6903868
• 摩尔折射率: 100.3452 cm^3
• 极化性: 35.288074 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: 2.79
• LOG S: -3.92
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5