(4E)-N-(3,5-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 186817
• 分子式: C25H25NO4S
• 平均质量: 435.5353
• 单一同位素质量: 435.15042929
• SMILES: c12c(/c(=N/c3cc(cc(c3)OC)OC)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(OC)cc(c2)OC)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C25H25NO4S/c1-6-29-22-11-17(23-8-7-9-31-23)10-21(24-15(2)30-16(3)25(22)24)26-18-12-19(27-4)14-20(13-18)28-5/h7-14H,6H2,1-5H3/b26-21+
• InChIKey: MVHLRCHTOFPIIC-YYADALCUSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(3,5-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-N-(3,5-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)cyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164242727
• PubChem CID: 1427471

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9749427
• LogD (pH = 7.4): 4.974948
• Log P: 4.974948
• 摩尔折射率: 128.2814 cm^3
• 极化性: 46.808815 Å^3
• 极化表面积: 53.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds