(4E)-N-(2,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 187063
• 分子式: C28H29NO4S
• 平均质量: 475.59916
• 单一同位素质量: 475.18172941
• SMILES: c12c(/c(=N/c3c(cc(cc3)OC)OC)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2OC)OC)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H29NO4S/c1-7-32-26-15-20(19-8-11-22(34-6)12-9-19)14-24(27-17(2)33-18(3)28(26)27)29-23-13-10-21(30-4)16-25(23)31-5/h8-16H,7H2,1-6H3/b29-24+
• InChIKey: MISRIVPMOGKVIN-RMLRFSFXSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(2,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-N-(2,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]cyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164242973
• PubChem CID: 1607891

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6902785
• LogD (pH = 7.4): 5.6902833
• Log P: 5.6902833
• 摩尔折射率: 144.1504 cm^3
• 极化性: 53.040592 Å^3
• 极化表面积: 53.19 Å^2
• 可自由旋转的化学键: 7
• 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