3-[(4-ethylphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one

• ChemBase编号: 192900
• 分子式: C27H20O6
• 平均质量: 440.4441
• 单一同位素质量: 440.12598836
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C(c1c(c2c(oc1=O)cccc2)O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C27H20O6/c1-2-15-11-13-16(14-12-15)21(22-24(28)17-7-3-5-9-19(17)32-26(22)30)23-25(29)18-8-4-6-10-20(18)33-27(23)31/h3-14,21,28-29H,2H2,1H3
• InChIKey: ZZYYWKRNEREKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one
• IUPAC传统名: 3-[(4-ethylphenyl)(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

登记号

• PubChem SID: 164248810
• PubChem CID: 54679216

理论计算性质

• Acid pKa: 5.820981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1403093
• LogD (pH = 7.4): 1.8775868
• Log P: 4.321245
• 摩尔折射率: 123.4786 cm^3
• 极化性: 46.92563 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 4
• 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