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

• ChemBase编号: 187369
• 分子式: C27H27NO2S
• 平均质量: 429.57378
• 单一同位素质量: 429.17625011
• SMILES: c12c(/c(=N/c3ccc(cc3)C)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)C)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C27H27NO2S/c1-6-29-25-16-21(20-9-13-23(31-5)14-10-20)15-24(26-18(3)30-19(4)27(25)26)28-22-11-7-17(2)8-12-22/h7-16H,6H2,1-5H3/b28-24+
• InChIKey: LWLKCXIJDBCSTA-ZZIIXHQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243279
• PubChem CID: 1764594

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.518966
• LogD (pH = 7.4): 6.5190463
• Log P: 6.5190473
• 摩尔折射率: 136.2652 cm^3
• 极化性: 49.80059 Å^3
• 极化表面积: 34.73 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