4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 697950
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c12c(noc1CCN(C2)Cc1nc[nH]c1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H15FN4O/c17-14-4-2-1-3-12(14)16-13-9-21(6-5-15(13)22-20-16)8-11-7-18-10-19-11/h1-4,7,10H,5-6,8-9H2,(H,18,19)
• InChIKey: MSEYHKOEMWOVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 3-(2-fluorophenyl)-5-(1H-imidazol-4-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.908484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9832618
• LogD (pH = 7.4): 1.8225366
• Log P: 1.8736287
• 摩尔折射率: 81.366 cm^3
• 极化性: 31.410522 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3