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

• ChemBase编号: 200511
• 分子式: C24H20O5S
• 平均质量: 420.4776
• 单一同位素质量: 420.10314474
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1sccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cccs1)c(oc2C)C
• InChI: InChI=1S/C24H20O5S/c1-4-27-18-9-7-16(8-10-18)17-12-19(25)22-14(2)28-15(3)23(22)20(13-17)29-24(26)21-6-5-11-30-21/h5-13H,4H2,1-3H3
• InChIKey: HJKRKRCFUVJVPN-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 thiophene-2-carboxylate
• IUPAC传统名: 6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl thiophene-2-carboxylate

登记号

• PubChem SID: 164256421
• PubChem CID: 1285723

理论计算性质

• Acid pKa: 15.4751215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.823034
• LogD (pH = 7.4): 4.823034
• Log P: 4.823034
• 摩尔折射率: 118.1434 cm^3
• 极化性: 43.726402 Å^3
• 极化表面积: 65.74 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