(4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 187517
• 分子式: C27H27NO3S
• 平均质量: 445.57318
• 单一同位素质量: 445.17116473
• SMILES: c12c(/c(=N/c3ccc(cc3)OC)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OC)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C27H27NO3S/c1-6-30-25-16-20(19-7-13-23(32-5)14-8-19)15-24(26-17(2)31-18(3)27(25)26)28-21-9-11-22(29-4)12-10-21/h7-16H,6H2,1-5H3/b28-24+
• InChIKey: QBOPQAWGNMHVCI-ZZIIXHQDSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]cyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164243427
• PubChem CID: 1765138

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.847852
• LogD (pH = 7.4): 5.8479533
• Log P: 5.8479548
• 摩尔折射率: 137.6872 cm^3
• 极化性: 50.53174 Å^3
• 极化表面积: 43.96 Å^2
• 可自由旋转的化学键: 6
• 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