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

• ChemBase编号: 184175
• 分子式: C28H22O8
• 平均质量: 486.46948
• 单一同位素质量: 486.13146766
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C28H22O8/c1-3-34-20-13-12-15(14-21(20)33-2)22(23-25(29)16-8-4-6-10-18(16)35-27(23)31)24-26(30)17-9-5-7-11-19(17)36-28(24)32/h4-14,22,29-30H,3H2,1-2H3
• InChIKey: CZMBPTGNIBTROQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240085
• PubChem CID: 54704149

理论计算性质

• Acid pKa: 5.5638776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1043458
• LogD (pH = 7.4): 0.47914305
• Log P: 3.4047203
• 摩尔折射率: 131.5114 cm^3
• 极化性: 50.22136 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 6
• 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