2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 655572
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c12c(noc2CCN(c2c(C(=O)O)ccc(n2)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(c(n1)N1CCc2c(C1)c(no2)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H16FN3O3/c1-11-6-7-13(19(24)25)18(21-11)23-9-8-16-14(10-23)17(22-26-16)12-4-2-3-5-15(12)20/h2-7H,8-10H2,1H3,(H,24,25)
• InChIKey: GUWHBBLXVWOYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.63955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.119959
• LogD (pH = 7.4): 0.70828503
• Log P: 1.1269598
• 摩尔折射率: 94.8236 cm^3
• 极化性: 35.59804 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3