2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-4H-chromen-4-one

• ChemBase编号: 193362
• 分子式: C17H14O5
• 平均质量: 298.29006
• 单一同位素质量: 298.08412355
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C17H14O5/c1-2-21-17-7-10(3-5-13(17)19)16-9-14(20)12-8-11(18)4-6-15(12)22-16/h3-9,18-19H,2H2,1H3
• InChIKey: HSDDCHPSIPWWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-4H-chromen-4-one
• IUPAC传统名: 2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxychromen-4-one

登记号

• PubChem SID: 164249272
• PubChem CID: 906531

理论计算性质

• Acid pKa: 8.860626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5592031
• LogD (pH = 7.4): 2.5445814
• Log P: 2.5593913
• 摩尔折射率: 82.1448 cm^3
• 极化性: 30.846748 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 3
• 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