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

• ChemBase编号: 198850
• 分子式: C27H24O7
• 平均质量: 460.47526
• 单一同位素质量: 460.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C27H24O7/c1-4-31-27(29)19-8-10-20(11-9-19)34-26-17(2)33-24-15-22(12-13-23(24)25(26)28)32-16-18-6-5-7-21(14-18)30-3/h5-15H,4,16H2,1-3H3
• InChIKey: MABABEHCVFDCFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254760
• PubChem CID: 1802939

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.197997
• LogD (pH = 7.4): 5.197997
• Log P: 5.197997
• 摩尔折射率: 127.6474 cm^3
• 极化性: 48.607826 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds