ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-2,3-dihydro-1H-indole-3-carboxylate

• ChemBase编号: 84570
• 分子式: C13H15NO6
• 平均质量: 281.2613
• 单一同位素质量: 281.08993721
• SMILES: N1C(=O)C(c2c(cc(cc12)OC)OC)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C1(O)C(=O)Nc2c1c(OC)cc(c2)OC
• InChI: InChI=1S/C13H15NO6/c1-4-20-12(16)13(17)10-8(14-11(13)15)5-7(18-2)6-9(10)19-3/h5-6,17H,4H2,1-3H3,(H,14,15)
• InChIKey: PCCZQYRIWLXVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-2,3-dihydro-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
• 别名: ethyl 3-hydroxy-4,6-dimethoxy-2-oxoindoline-3-carboxylate

登记号

• CAS号: 23659-85-0
• MDL号: MFCD00115004
• PubChem SID: 162071686
• PubChem CID: 2782227

理论计算性质

• Acid pKa: 9.406842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40251714
• LogD (pH = 7.4): 0.39832368
• Log P: 0.40257087
• 摩尔折射率: 69.5667 cm^3
• 极化性: 26.554268 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%
• 分类: Derivatives & analogs of Natural Compounds