3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 198146
• 分子式: C27H24O8
• 平均质量: 476.47466
• 单一同位素质量: 476.14711773
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H24O8/c1-15-24(16-6-8-18(30-2)9-7-16)25(28)20-11-10-19(14-21(20)34-15)35-27(29)17-12-22(31-3)26(33-5)23(13-17)32-4/h6-14H,1-5H3
• InChIKey: KSDLVUKNRVCNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164254056
• PubChem CID: 1522790

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.570391
• LogD (pH = 7.4): 4.570391
• Log P: 4.570391
• 摩尔折射率: 129.215 cm^3
• 极化性: 49.356167 Å^3
• 极化表面积: 89.52 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