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

• ChemBase编号: 202070
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: c12c(/c(=N/c3ccc(cc3)OCC)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)/N=c/1\cc(cc(c2c1c(C)oc2C)OC)c1ccc(cc1)OCC
• InChI: InChI=1S/C28H29NO4/c1-6-31-23-12-8-20(9-13-23)21-16-25(29-22-10-14-24(15-11-22)32-7-2)27-18(3)33-19(4)28(27)26(17-21)30-5/h8-17H,6-7H2,1-5H3/b29-25+
• InChIKey: RGLNKSHJLWAABL-XLVZBRSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257980
• PubChem CID: 1763017

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.418773
• LogD (pH = 7.4): 5.418873
• Log P: 5.4188743
• 摩尔折射率: 136.1401 cm^3
• 极化性: 49.998417 Å^3
• 极化表面积: 53.19 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