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

• ChemBase编号: 439323
• 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)c1cc(F)ccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O3/c22-17-6-3-5-15(12-17)21-18-14-24(9-8-20(18)27-23-21)13-16-4-1-2-7-19(16)26-11-10-25/h1-7,12,25H,8-11,13-14H2
• InChIKey: YGHUENUHFDWQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3-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-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(3-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): 1.1711012
• LogD (pH = 7.4): 2.7634838
• Log P: 3.0628536
• 摩尔折射率: 101.6889 cm^3
• 极化性: 39.564854 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: -3.7
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6