3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate

• ChemBase编号: 195766
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(OC)cccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H22O7/c1-15-24(16-9-12-21(30-3)23(13-16)31-4)25(27)18-11-10-17(14-22(18)32-15)33-26(28)19-7-5-6-8-20(19)29-2/h5-14H,1-4H3
• InChIKey: KOJIEEYOLCKPGG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251676
• PubChem CID: 1307604

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7280626
• LogD (pH = 7.4): 4.7280626
• Log P: 4.7280626
• 摩尔折射率: 122.7518 cm^3
• 极化性: 46.82482 Å^3
• 极化表面积: 80.29 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