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

• ChemBase编号: 424622
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c12c(noc1CCN(C2)Cc1c(C(=O)O)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H17FN2O3/c21-15-6-3-5-13(10-15)19-17-12-23(9-8-18(17)26-22-19)11-14-4-1-2-7-16(14)20(24)25/h1-7,10H,8-9,11-12H2,(H,24,25)
• InChIKey: LIQABAWUDVNRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2455666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8472519
• LogD (pH = 7.4): 0.7776014
• Log P: 0.8464146
• 摩尔折射率: 96.1896 cm^3
• 极化性: 36.915287 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4