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

• ChemBase编号: 523815
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(c(c1)C)O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C21H21FN2O2/c1-13-9-15(10-14(2)21(13)25)11-24-8-7-19-17(12-24)20(23-26-19)16-5-3-4-6-18(16)22/h3-6,9-10,25H,7-8,11-12H2,1-2H3
• InChIKey: CVHBWMGNTUEDJX-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}-2,6-dimethylphenol
• IUPAC传统名: 4-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2,6-dimethylphenol
• 别名: 4-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.210432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5886786
• LogD (pH = 7.4): 4.2469573
• Log P: 4.6339045
• 摩尔折射率: 100.9967 cm^3
• 极化性: 38.72526 Å^3
• 极化表面积: 49.5 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: 3.65
• LOG S: -3.3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3