3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 3,4-dimethoxybenzoate

• ChemBase编号: 213552
• 分子式: C27H24O8
• 平均质量: 476.47466
• 单一同位素质量: 476.14711773
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)c1cc(c(cc1)OC)OC)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)c1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C27H24O8/c1-15-19-14-18(34-26(28)16-6-9-23(32-4)24(12-16)33-5)8-11-22(19)35-27(29)25(15)20-13-17(30-2)7-10-21(20)31-3/h6-14H,1-5H3
• InChIKey: JBKOJXIBQVUXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 3,4-dimethoxybenzoate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164269462
• PubChem CID: 4868447

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7815924
• LogD (pH = 7.4): 4.7815924
• Log P: 4.7815924
• 摩尔折射率: 127.9384 cm^3
• 极化性: 49.44138 Å^3
• 极化表面积: 89.52 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