3-(3,4-difluorophenyl)-5-methanesulfonyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 527304
• 分子式: C13H12F2N2O3S
• 平均质量: 314.3077864
• 单一同位素质量: 314.05366969
• SMILES: c12c(noc2CCN(S(=O)(=O)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C13H12F2N2O3S/c1-21(18,19)17-5-4-12-9(7-17)13(16-20-12)8-2-3-10(14)11(15)6-8/h2-3,6H,4-5,7H2,1H3
• InChIKey: QADCZZLSSLHIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-methanesulfonyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-methanesulfonyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(methylsulfonyl)-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): 1.0507886
• LogD (pH = 7.4): 1.0507889
• Log P: 1.0507889
• 摩尔折射率: 72.4094 cm^3
• 极化性: 28.68275 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.87
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 1