3-(2-fluorophenyl)-5-(oxan-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 725158
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c12c(noc1CCN(C2)C1CCOCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)C1CCOCC1
• InChI: InChI=1S/C17H19FN2O2/c18-15-4-2-1-3-13(15)17-14-11-20(8-5-16(14)22-19-17)12-6-9-21-10-7-12/h1-4,12H,5-11H2
• InChIKey: GDICWYPQQVKINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-(oxan-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(oxan-4-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5602856
• LogD (pH = 7.4): 1.2120438
• Log P: 2.1473398
• 摩尔折射率: 82.7963 cm^3
• 极化性: 32.332592 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.72
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2