5-fluoro-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 758575
• 分子式: C13H13FN2O3
• 平均质量: 264.2523232
• 单一同位素质量: 264.09102051
• SMILES: C1(=O)Nc2c(C1CC(=O)N1OCCC1)cc(cc2)F
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCCO1)cc(cc2)F
• InChI: InChI=1S/C13H13FN2O3/c14-8-2-3-11-9(6-8)10(13(18)15-11)7-12(17)16-4-1-5-19-16/h2-3,6,10H,1,4-5,7H2,(H,15,18)
• InChIKey: VHLSRLMHEMREIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-fluoro-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
• 别名: 5-fluoro-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.10277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56201243
• LogD (pH = 7.4): 0.56200397
• Log P: 0.56201255
• 摩尔折射率: 66.5044 cm^3
• 极化性: 24.64343 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2