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

• ChemBase编号: 781144
• 分子式: C20H16F2N2O2S
• 平均质量: 386.4150464
• 单一同位素质量: 386.0900552
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CSc1ccccc1
• InChI: InChI=1S/C20H16F2N2O2S/c21-16-7-6-13(10-17(16)22)20-15-11-24(9-8-18(15)26-23-20)19(25)12-27-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2
• InChIKey: SJGSXACZCXRBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.794647
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5472078
• LogD (pH = 7.4): 3.547208
• Log P: 3.547208
• 摩尔折射率: 101.2138 cm^3
• 极化性: 38.915783 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.94
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4