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

• ChemBase编号: 208555
• 分子式: C25H22O8
• 平均质量: 450.43738
• 单一同位素质量: 450.13146766
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(OC(C(=O)OCC)C)cc2)C)oc(=O)c1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC)C
• InChI: InChI=1S/C25H22O8/c1-5-30-24(27)14(3)31-19-10-9-16-17(12-21(26)32-22(16)13(19)2)18-11-15-7-6-8-20(29-4)23(15)33-25(18)28/h6-12,14H,5H2,1-4H3
• InChIKey: HIDBWLGDIIOFQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264465
• PubChem CID: 4834504

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6563294
• LogD (pH = 7.4): 3.6563294
• Log P: 3.6563294
• 摩尔折射率: 118.7959 cm^3
• 极化性: 45.643456 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7
• 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