3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase编号: 201605
• 分子式: C25H18O8
• 平均质量: 446.40562
• 单一同位素质量: 446.10016754
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O8/c1-28-19-7-3-14(9-22(19)29-2)18-12-30-21-11-16(5-6-17(21)24(18)26)33-25(27)15-4-8-20-23(10-15)32-13-31-20/h3-12H,13H2,1-2H3
• InChIKey: JGILJBWCNFRNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

登记号

• PubChem SID: 164257515
• PubChem CID: 1523027

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.306895
• LogD (pH = 7.4): 4.306895
• Log P: 4.306895
• 摩尔折射率: 116.2364 cm^3
• 极化性: 44.962505 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6
• 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