(4E)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 199765
• 分子式: C28H29NO3
• 平均质量: 427.53476
• 单一同位素质量: 427.21474379
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2cc(C)cc(c2)C)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C28H29NO3/c1-7-31-24-10-8-21(9-11-24)22-15-25(29-23-13-17(2)12-18(3)14-23)27-19(4)32-20(5)28(27)26(16-22)30-6/h8-16H,7H2,1-6H3/b29-25+
• InChIKey: NIIDGBXBQBXBAS-XLVZBRSZSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164255675
• PubChem CID: 1756141

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2465305
• LogD (pH = 7.4): 6.2465796
• Log P: 6.2465806
• 摩尔折射率: 135.0107 cm^3
• 极化性: 49.183735 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