3-hydroxy-3-phenyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 111013
• 分子式: C14H11NO2
• 平均质量: 225.24264
• 单一同位素质量: 225.0789786
• SMILES: OC1(C(=O)Nc2ccccc12)c1ccccc1
• Canonical SMILES: O=C1Nc2c(C1(O)c1ccccc1)cccc2
• InChI: InChI=1S/C14H11NO2/c16-13-14(17,10-6-2-1-3-7-10)11-8-4-5-9-12(11)15-13/h1-9,17H,(H,15,16)
• InChIKey: CYPJCGXWLXXEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-phenyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-3-phenyl-2,3-dihydro-1H-indol-2-one
• 别名: 3-HYDROXY-3-PHENYLOXINDOLE

登记号

• CAS号: 1848-24-4
• PubChem SID: 162097000
• PubChem CID: 15806

理论计算性质

• Acid pKa: 11.162625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0186021
• LogD (pH = 7.4): 2.018529
• Log P: 2.018603
• 摩尔折射率: 65.7014 cm^3
• 极化性: 24.675215 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05217399

MP Biomedicals Rare Chemical collection