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

• ChemBase编号: 185599
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: c12c(/c(=N/c3cc(OC)ccc3)/cc(cc2OCC)c2cc(c(cc2)OC)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cccc(c2)OC)/c2c1c(C)oc2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H29NO5/c1-7-33-26-15-20(19-11-12-24(31-5)25(14-19)32-6)13-23(27-17(2)34-18(3)28(26)27)29-21-9-8-10-22(16-21)30-4/h8-16H,7H2,1-6H3/b29-23+
• InChIKey: NNNGCJSMDVOWPR-BYNJWEBRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241509
• PubChem CID: 1566612

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9043813
• LogD (pH = 7.4): 4.904395
• Log P: 4.904395
• 摩尔折射率: 137.8547 cm^3
• 极化性: 50.67011 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