ethyl 3-(3,4-dimethoxyphenyl)-7-(furan-2-carbonyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 198321
• 分子式: C25H20O9
• 平均质量: 464.4209
• 单一同位素质量: 464.11073222
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1occc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1ccco1
• InChI: InChI=1S/C25H20O9/c1-4-31-25(28)23-21(14-7-10-17(29-2)20(12-14)30-3)22(26)16-9-8-15(13-19(16)34-23)33-24(27)18-6-5-11-32-18/h5-13H,4H2,1-3H3
• InChIKey: PBZGZJNINPMVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-7-(furan-2-carbonyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-7-(furan-2-carbonyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164254231
• PubChem CID: 1305635

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1075697
• LogD (pH = 7.4): 4.1075697
• Log P: 4.1075697
• 摩尔折射率: 119.6834 cm^3
• 极化性: 45.708763 Å^3
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 9
• 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