(4E)-N-(3,4-dimethylphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 186754
• 分子式: C25H25NO2S
• 平均质量: 403.5365
• 单一同位素质量: 403.16060005
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C25H25NO2S/c1-6-27-22-14-19(23-8-7-11-29-23)13-21(24-17(4)28-18(5)25(22)24)26-20-10-9-15(2)16(3)12-20/h7-14H,6H2,1-5H3/b26-21+
• InChIKey: DKKDTQBOFSWQQD-YYADALCUSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(3,4-dimethylphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-N-(3,4-dimethylphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)cyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164242664
• PubChem CID: 1756811

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.3170495
• LogD (pH = 7.4): 6.317132
• Log P: 6.317133
• 摩尔折射率: 125.4374 cm^3
• 极化性: 45.30525 Å^3
• 极化表面积: 34.73 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