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

• ChemBase编号: 209948
• 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(oc(=O)c1)c(c(OCC(=O)OCCC)cc2)C
• Canonical SMILES: CCCOC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C25H22O8/c1-4-10-30-22(27)13-31-19-9-8-16-17(12-21(26)32-23(16)14(19)2)18-11-15-6-5-7-20(29-3)24(15)33-25(18)28/h5-9,11-12H,4,10,13H2,1-3H3
• InChIKey: BFSYDPDGNBPUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265858
• PubChem CID: 1788813

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6100876
• LogD (pH = 7.4): 3.6100876
• Log P: 3.6100876
• 摩尔折射率: 118.826 cm^3
• 极化性: 45.6436 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