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

• ChemBase编号: 199563
• 分子式: C27H22O8
• 平均质量: 474.45878
• 单一同位素质量: 474.13146766
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C27H22O8/c1-16-26(35-20-10-6-18(7-11-20)27(30)32-3)25(29)22-13-12-21(14-24(22)34-16)33-15-23(28)17-4-8-19(31-2)9-5-17/h4-14H,15H2,1-3H3
• InChIKey: GVNXHWVXUMAHKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255473
• PubChem CID: 1803936

理论计算性质

• Acid pKa: 16.851162
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.348938
• LogD (pH = 7.4): 4.348938
• Log P: 4.348938
• 摩尔折射率: 128.1879 cm^3
• 极化性: 48.685795 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 9
• 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