(4E)-6-(2H-1,3-benzodioxol-5-yl)-N-(3,5-dimethylphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 185694
• 分子式: C28H27NO4
• 平均质量: 441.51828
• 单一同位素质量: 441.19400835
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OCC)c2cc3c(OCO3)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(C)cc(c2)C)/c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27NO4/c1-6-30-26-14-21(20-7-8-24-25(13-20)32-15-31-24)12-23(27-18(4)33-19(5)28(26)27)29-22-10-16(2)9-17(3)11-22/h7-14H,6,15H2,1-5H3/b29-23+
• InChIKey: QXSPVYASSPDKHY-BYNJWEBRSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-(2H-1,3-benzodioxol-5-yl)-N-(3,5-dimethylphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-6-(2H-1,3-benzodioxol-5-yl)-N-(3,5-dimethylphenyl)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164241604
• PubChem CID: 1600611

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0274363
• LogD (pH = 7.4): 6.0274844
• Log P: 6.0274854
• 摩尔折射率: 134.3144 cm^3
• 极化性: 49.110603 Å^3
• 极化表面积: 53.19 Å^2
• 可自由旋转的化学键: 4
• 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