(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 206974
• 分子式: C17H11NO3
• 平均质量: 277.27414
• 单一同位素质量: 277.07389322
• SMILES: C\1(=C\c2c[nH]c3c2cccc3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1c[nH]c3c1cccc3)/C2=O
• InChI: InChI=1S/C17H11NO3/c19-11-5-6-13-15(8-11)21-16(17(13)20)7-10-9-18-14-4-2-1-3-12(10)14/h1-9,18-19H/b16-7-
• InChIKey: DJDXGMDUEUZCMA-APSNUPSMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one

登记号

• PubChem SID: 164262884
• PubChem CID: 1777704

理论计算性质

• Acid pKa: 7.652106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9944437
• LogD (pH = 7.4): 2.8061721
• Log P: 2.997471
• 摩尔折射率: 80.1137 cm^3
• 极化性: 31.088524 Å^3
• 极化表面积: 62.32 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