2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-methoxyphenol

• ChemBase编号: 481132
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: c12c(noc2CCN(C(=O)c2c(c(OC)ccc2)O)C1)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H17FN2O4/c1-26-17-8-4-6-13(19(17)24)20(25)23-10-9-16-14(11-23)18(22-27-16)12-5-2-3-7-15(12)21/h2-8,24H,9-11H2,1H3
• InChIKey: SWQUQGKINOXJQN-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]pyridine-5-carbonyl]-6-methoxyphenol
• IUPAC传统名: 2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-methoxyphenol
• 别名: 2-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.712358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4557216
• LogD (pH = 7.4): 3.4354985
• Log P: 3.455986
• 摩尔折射率: 97.7066 cm^3
• 极化性: 37.29622 Å^3
• 极化表面积: 75.8 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: 2.65
• LOG S: -4.15
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3