6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl furan-2-carboxylate

• ChemBase编号: 200238
• 分子式: C24H20O6
• 平均质量: 404.412
• 单一同位素质量: 404.12598836
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1occc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccco1)c(oc2C)C
• InChI: InChI=1S/C24H20O6/c1-4-27-18-9-7-16(8-10-18)17-12-19(25)22-14(2)29-15(3)23(22)21(13-17)30-24(26)20-6-5-11-28-20/h5-13H,4H2,1-3H3
• InChIKey: IPDGRZDVYHLVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl furan-2-carboxylate
• IUPAC传统名: 6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl furan-2-carboxylate

登记号

• PubChem SID: 164256148
• PubChem CID: 1285722

理论计算性质

• Acid pKa: 15.473751
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9703991
• LogD (pH = 7.4): 3.9703991
• Log P: 3.9703991
• 摩尔折射率: 113.6444 cm^3
• 极化性: 41.93003 Å^3
• 极化表面积: 78.88 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