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

• ChemBase编号: 187262
• 分子式: C28H29NO3S
• 平均质量: 459.59976
• 单一同位素质量: 459.18681479
• SMILES: c12c(/c(=N/c3ccc(cc3)OCC)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OCC)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H29NO3S/c1-6-30-23-12-10-22(11-13-23)29-25-16-21(20-8-14-24(33-5)15-9-20)17-26(31-7-2)28-19(4)32-18(3)27(25)28/h8-17H,6-7H2,1-5H3/b29-25+
• InChIKey: IWMQFKKPKHWGFP-XLVZBRSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243172
• PubChem CID: 1578471

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.204662
• LogD (pH = 7.4): 6.2047615
• Log P: 6.204763
• 摩尔折射率: 142.4358 cm^3
• 极化性: 52.37618 Å^3
• 极化表面积: 43.96 Å^2
• 可自由旋转的化学键: 7
• 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