benzyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 209194
• 分子式: C29H22O8
• 平均质量: 498.48018
• 单一同位素质量: 498.13146766
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)OCc1ccccc1)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H22O8/c1-17-23(34-16-26(31)35-15-18-7-4-3-5-8-18)12-11-20-21(14-25(30)36-27(17)20)22-13-19-9-6-10-24(33-2)28(19)37-29(22)32/h3-14H,15-16H2,1-2H3
• InChIKey: JKHPYMKBRZLSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: benzyl 2-{[4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164265104
• PubChem CID: 1785853

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.45523
• LogD (pH = 7.4): 4.45523
• Log P: 4.45523
• 摩尔折射率: 134.166 cm^3
• 极化性: 51.522327 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 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