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

• ChemBase编号: 753589
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: c12c(noc1CCN(C2)Cc1cc(C(=O)O)c(cc1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C20H17FN2O4/c21-14-3-1-2-13(9-14)19-16-11-23(7-6-18(16)27-22-19)10-12-4-5-17(24)15(8-12)20(25)26/h1-5,8-9,24H,6-7,10-11H2,(H,25,26)
• InChIKey: LEHXCJIFSIOGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3085399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1839507
• LogD (pH = 7.4): 0.9825721
• Log P: 1.1859761
• 摩尔折射率: 98.1705 cm^3
• 极化性: 37.542564 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.72
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4