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

• ChemBase编号: 195026
• 分子式: C27H27NO3
• 平均质量: 413.50818
• 单一同位素质量: 413.19909373
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N\c2cc(C)cc(c2)C)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H27NO3/c1-16-11-17(2)13-22(12-16)28-24-14-21(20-7-9-23(29-5)10-8-20)15-25(30-6)27-19(4)31-18(3)26(24)27/h7-15H,1-6H3/b28-24+
• InChIKey: UYBKXFPJFRLELS-ZZIIXHQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250936
• PubChem CID: 1798629

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8897223
• LogD (pH = 7.4): 5.889772
• Log P: 5.8897724
• 摩尔折射率: 130.2621 cm^3
• 极化性: 47.338985 Å^3
• 极化表面积: 43.96 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