(4E)-N-(3,4-dimethoxyphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 198497
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: c12c(/c(=N/c3cc(c(cc3)OC)OC)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccc(c(c2)OC)OC)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C28H29NO5/c1-7-33-22-11-8-19(9-12-22)20-14-23(29-21-10-13-24(30-4)25(16-21)31-5)27-17(2)34-18(3)28(27)26(15-20)32-6/h8-16H,7H2,1-6H3/b29-23+
• InChIKey: KQDONHGAPDOAFS-BYNJWEBRSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(3,4-dimethoxyphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-N-(3,4-dimethoxyphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164254407
• PubChem CID: 1802545

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9043508
• LogD (pH = 7.4): 4.9043946
• Log P: 4.904395
• 摩尔折射率: 137.8547 cm^3
• 极化性: 50.669144 Å^3
• 极化表面积: 62.42 Å^2
• 可自由旋转的化学键: 7
• 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