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

• ChemBase编号: 705219
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(non2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H15FN4O2/c20-14-3-1-2-13(9-14)19-15-11-24(7-6-18(15)25-23-19)10-12-4-5-16-17(8-12)22-26-21-16/h1-5,8-9H,6-7,10-11H2
• InChIKey: YFLCDXNWMVIQDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2954383
• LogD (pH = 7.4): 2.9215853
• Log P: 3.2606497
• 摩尔折射率: 95.0102 cm^3
• 极化性: 37.22717 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.79
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 3