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

• ChemBase编号: 185597
• 分子式: C29H31NO4
• 平均质量: 457.56074
• 单一同位素质量: 457.22530848
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OCC)c2cc(c(cc2)OC)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(C)cc(c2)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H31NO4/c1-8-33-27-16-22(21-9-10-25(31-6)26(15-21)32-7)14-24(28-19(4)34-20(5)29(27)28)30-23-12-17(2)11-18(3)13-23/h9-16H,8H2,1-7H3/b30-24+
• InChIKey: UVLITNIJUTZDSA-BGABXYSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241507
• PubChem CID: 1617396

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.08886
• LogD (pH = 7.4): 6.0889087
• Log P: 6.088909
• 摩尔折射率: 141.4739 cm^3
• 极化性: 51.688957 Å^3
• 极化表面积: 53.19 Å^2
• 可自由旋转的化学键: 6
• 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