2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine

• ChemBase编号: 666177
• 分子式: C16H12F2N4O
• 平均质量: 314.2894864
• 单一同位素质量: 314.09791746
• SMILES: c12c(noc1CCN(C2)c1nccnc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)c1cnccn1
• InChI: InChI=1S/C16H12F2N4O/c17-12-2-1-10(7-13(12)18)16-11-9-22(6-3-14(11)23-21-16)15-8-19-4-5-20-15/h1-2,4-5,7-8H,3,6,9H2
• InChIKey: NMZMQEPQRBBAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine
• 别名: 3-(3,4-difluorophenyl)-5-pyrazin-2-yl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3789842
• LogD (pH = 7.4): 2.3790872
• Log P: 2.3790886
• 摩尔折射率: 81.0354 cm^3
• 极化性: 30.291162 Å^3
• 极化表面积: 55.05 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: 1.57
• LOG S: -2.83
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2