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

• ChemBase编号: 448808
• 分子式: C15H14F2N2O2S
• 平均质量: 324.3456664
• 单一同位素质量: 324.07440514
• SMILES: c12c(noc1CCN(C2)C(=O)CSC)c1cc(c(cc1)F)F
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O2S/c1-22-8-14(20)19-5-4-13-10(7-19)15(18-21-13)9-2-3-11(16)12(17)6-9/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: CHVAWFPVTMHOKK-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-(methylsulfanyl)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-(methylsulfanyl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1693244
• LogD (pH = 7.4): 2.1693246
• Log P: 2.1693246
• 摩尔折射率: 81.2886 cm^3
• 极化性: 31.235794 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.57
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2