4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 208525
• 分子式: C24H20O7
• 平均质量: 420.4114
• 单一同位素质量: 420.12090298
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(OC(C(=O)C)C)cc2)C)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)C)C
• InChI: InChI=1S/C24H20O7/c1-12-19(29-14(3)13(2)25)9-8-16-17(11-21(26)30-22(12)16)18-10-15-6-5-7-20(28-4)23(15)31-24(18)27/h5-11,14H,1-4H3
• InChIKey: KXJHBTAXKUATSQ-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-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164264435
• PubChem CID: 4834468

理论计算性质

• Acid pKa: 18.15551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.483253
• LogD (pH = 7.4): 3.483253
• Log P: 3.483253
• 摩尔折射率: 112.8293 cm^3
• 极化性: 43.089478 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