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

• ChemBase编号: 186705
• 分子式: C28H29NO2S
• 平均质量: 443.60036
• 单一同位素质量: 443.19190017
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(C)cc(c2)C)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H29NO2S/c1-7-30-26-16-22(21-8-10-24(32-6)11-9-21)15-25(27-19(4)31-20(5)28(26)27)29-23-13-17(2)12-18(3)14-23/h8-16H,7H2,1-6H3/b29-25+
• InChIKey: MBHVXXVXJCFWMT-XLVZBRSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242615
• PubChem CID: 1589940

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.032419
• LogD (pH = 7.4): 7.0324683
• Log P: 7.032469
• 摩尔折射率: 141.3064 cm^3
• 极化性: 51.5674 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