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

• ChemBase编号: 208105
• 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)cccc3)c2c(c(c(OC(C(=O)OC)C)cc2)C)oc(=O)c1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C23H18O7/c1-12-18(28-13(2)22(25)27-3)9-8-15-16(11-20(24)30-21(12)15)17-10-14-6-4-5-7-19(14)29-23(17)26/h4-11,13H,1-3H3
• InChIKey: PRIADGQEUVCCJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264015
• PubChem CID: 4833988

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.457193
• LogD (pH = 7.4): 3.457193
• Log P: 3.457193
• 摩尔折射率: 107.5841 cm^3
• 极化性: 41.268368 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