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

• ChemBase编号: 216167
• 分子式: C23H18O4S2
• 平均质量: 422.51662
• 单一同位素质量: 422.06465106
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1sccc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cccs1)c(oc2C)C
• InChI: InChI=1S/C23H18O4S2/c1-13-21-18(24)11-16(15-6-8-17(28-3)9-7-15)12-19(22(21)14(2)26-13)27-23(25)20-5-4-10-29-20/h4-12H,1-3H3
• InChIKey: SAOLSNONRIZKOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272077
• PubChem CID: 16406609

理论计算性质

• Acid pKa: 15.295806
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2521143
• LogD (pH = 7.4): 5.2521143
• Log P: 5.2521143
• 摩尔折射率: 119.6905 cm^3
• 极化性: 44.243008 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds