2-(3,4-dimethoxyphenyl)-6-hydroxy-4H-chromen-4-one

• ChemBase编号: 193196
• 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)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C17H14O5/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9,18H,1-2H3
• InChIKey: ULUDISFZSFUHPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249106
• PubChem CID: 803978

理论计算性质

• Acid pKa: 9.1368685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3483777
• LogD (pH = 7.4): 2.3406382
• Log P: 2.3484774
• 摩尔折射率: 81.8785 cm^3
• 极化性: 30.91728 Å^3
• 极化表面积: 64.99 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