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

• ChemBase编号: 326747
• 分子式: C16H12F2N4O
• 平均质量: 314.2894864
• 单一同位素质量: 314.09791746
• SMILES: c12c(noc2CCN(C1)c1ncccn1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)c1ncccn1
• InChI: InChI=1S/C16H12F2N4O/c17-12-3-2-10(8-13(12)18)15-11-9-22(7-4-14(11)23-21-15)16-19-5-1-6-20-16/h1-3,5-6,8H,4,7,9H2
• InChIKey: FPJWNGJWEKFFRB-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]pyrimidine
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 3-(3,4-difluorophenyl)-5-(2-pyrimidinyl)-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): 2.9732625
• LogD (pH = 7.4): 2.9752264
• Log P: 2.9752517
• 摩尔折射率: 81.646 cm^3
• 极化性: 30.29432 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: 2.75
• LOG S: -4.7
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2