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

• ChemBase编号: 213664
• 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)c1c(OC)cccc1OC)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)c1c(OC)cccc1OC)OC
• InChI: InChI=1S/C27H24O8/c1-15-18-14-17(34-27(29)25-22(32-4)7-6-8-23(25)33-5)10-12-21(18)35-26(28)24(15)19-13-16(30-2)9-11-20(19)31-3/h6-14H,1-5H3
• InChIKey: CSKAMENYUZYRPU-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 2,6-dimethoxybenzoate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 2,6-dimethoxybenzoate

登记号

• PubChem SID: 164269574
• PubChem CID: 4868709

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: 49.44471 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