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

• ChemBase编号: 845456
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c12c(noc1CCN(C2)Cc1c(OCCO)cccc1)c1c(F)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H21FN2O3/c22-18-7-3-2-6-16(18)21-17-14-24(10-9-20(17)27-23-21)13-15-5-1-4-8-19(15)26-12-11-25/h1-8,25H,9-14H2
• InChIKey: KRMSWFNFHHGESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4418815
• LogD (pH = 7.4): 2.881011
• Log P: 3.0628536
• 摩尔折射率: 101.6889 cm^3
• 极化性: 39.57069 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.61
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6