4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase编号: 210944
• 分子式: C23H18O7
• 平均质量: 406.38482
• 单一同位素质量: 406.10525292
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)C)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C23H18O7/c1-12(24)11-28-18-8-7-15-16(10-20(25)29-21(15)13(18)2)17-9-14-5-4-6-19(27-3)22(14)30-23(17)26/h4-10H,11H2,1-3H3
• InChIKey: SBWMPQLQYTUMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC传统名: 4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-7-(2-oxopropoxy)chromen-2-one

登记号

• PubChem SID: 164266854
• PubChem CID: 1794676

理论计算性质

• Acid pKa: 18.275002
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9144888
• LogD (pH = 7.4): 2.9144888
• Log P: 2.9144888
• 摩尔折射率: 108.3354 cm^3
• 极化性: 41.25453 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5
• 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