3-hydroxy-1-methyl-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 223816
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: C1(C2C(=O)Nc3c2cccc3)(C(=O)N(c2c1cccc2)C)O
• Canonical SMILES: O=C1Nc2c(C1C1(O)c3ccccc3N(C1=O)C)cccc2
• InChI: InChI=1S/C17H14N2O3/c1-19-13-9-5-3-7-11(13)17(22,16(19)21)14-10-6-2-4-8-12(10)18-15(14)20/h2-9,14,22H,1H3,(H,18,20)
• InChIKey: TYWPDUSFRIHFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-(2-oxo-1,3-dihydroindol-3-yl)indol-2-one

登记号

• PubChem SID: 164279726
• PubChem CID: 49652513

理论计算性质

• Acid pKa: 10.906248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1497564
• LogD (pH = 7.4): 1.1496229
• Log P: 1.1497581
• 摩尔折射率: 81.6765 cm^3
• 极化性: 30.681114 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds