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

• ChemBase编号: 550844
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)OCC)CO)c1c(F)cccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c1-2-27-20-8-7-15(11-16(20)14-26)12-25-10-9-21-18(13-25)22(24-28-21)17-5-3-4-6-19(17)23/h3-8,11,26H,2,9-10,12-14H2,1H3
• InChIKey: SXTXDHDYWBQNBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6715589
• LogD (pH = 7.4): 3.1421711
• Log P: 3.342414
• 摩尔折射率: 106.9611 cm^3
• 极化性: 41.40489 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: 3.46
• LOG S: -4.11
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4