[5-(1-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase编号: 491936
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: c1(nc(on1)Cn1c(c2oc(cc2)CO)ncc1)c1c(F)cccc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C17H13FN4O3/c18-13-4-2-1-3-12(13)16-20-15(25-21-16)9-22-8-7-19-17(22)14-6-5-11(10-23)24-14/h1-8,23H,9-10H2
• InChIKey: QYILJQSHMATWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}imidazol-2-yl)furan-2-yl]methanol
• 别名: [5-(1-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.70511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4105978
• LogD (pH = 7.4): 2.4884644
• Log P: 2.4895687
• 摩尔折射率: 108.2786 cm^3
• 极化性: 33.21049 Å^3
• 极化表面积: 90.11 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5