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

• ChemBase编号: 201050
• 分子式: C27H27NO3
• 平均质量: 413.50818
• 单一同位素质量: 413.19909373
• SMILES: c12c(/c(=N/c3cc(ccc3)C)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2cccc(c2)C)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H27NO3/c1-6-30-23-12-10-20(11-13-23)21-15-24(28-22-9-7-8-17(2)14-22)26-18(3)31-19(4)27(26)25(16-21)29-5/h7-16H,6H2,1-5H3/b28-24+
• InChIKey: VHBFQPWPGUIFDJ-ZZIIXHQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256960
• PubChem CID: 1758899

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7331166
• LogD (pH = 7.4): 5.7331586
• Log P: 5.733159
• 摩尔折射率: 129.9695 cm^3
• 极化性: 47.417633 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