(4E)-8-ethoxy-N-(4-methoxyphenyl)-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 186614
• 分子式: C24H23NO3S
• 平均质量: 405.50932
• 单一同位素质量: 405.1398646
• SMILES: c12c(/c(=N/c3ccc(cc3)OC)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OC)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C24H23NO3S/c1-5-27-21-14-17(22-7-6-12-29-22)13-20(23-15(2)28-16(3)24(21)23)25-18-8-10-19(26-4)11-9-18/h6-14H,5H2,1-4H3/b25-20+
• InChIKey: HJKNFVLDBUGHTG-LKUDQCMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242524
• PubChem CID: 1801722

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1325283
• LogD (pH = 7.4): 5.132618
• Log P: 5.132619
• 摩尔折射率: 121.8182 cm^3
• 极化性: 44.287033 Å^3
• 极化表面积: 43.96 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