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

• ChemBase编号: 189978
• 分子式: C29H32N2O2
• 平均质量: 440.57658
• 单一同位素质量: 440.24637827
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2ccc(N(C)C)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C29H32N2O2/c1-8-32-27-17-23(22-10-13-25(14-11-22)31(6)7)16-26(28-20(4)33-21(5)29(27)28)30-24-12-9-18(2)19(3)15-24/h9-17H,8H2,1-7H3/b30-26+
• InChIKey: WOASDWHJNRLKKV-URGPHPNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245888
• PubChem CID: 3732397

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.466356
• LogD (pH = 7.4): 6.511686
• Log P: 6.5122957
• 摩尔折射率: 142.9761 cm^3
• 极化性: 51.50322 Å^3
• 极化表面积: 37.97 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