4-[(4E)-8-ethoxy-4-[(4-ethoxyphenyl)imino]-1,3-dimethyl-4H-cyclohepta[c]furan-6-yl]-2-methoxyphenol

• ChemBase编号: 187480
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: c12c(/c(=N/c3ccc(cc3)OCC)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OCC)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H29NO5/c1-6-32-22-11-9-21(10-12-22)29-23-14-20(19-8-13-24(30)25(15-19)31-5)16-26(33-7-2)28-18(4)34-17(3)27(23)28/h8-16,30H,6-7H2,1-5H3/b29-23+
• InChIKey: BLFSBANDASSNQJ-BYNJWEBRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4E)-8-ethoxy-4-[(4-ethoxyphenyl)imino]-1,3-dimethyl-4H-cyclohepta[c]furan-6-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(8E)-4-ethoxy-8-[(4-ethoxyphenyl)imino]-1,3-dimethylcyclohepta[c]furan-6-yl]-2-methoxyphenol

登记号

• PubChem SID: 164243390
• PubChem CID: 5574309

理论计算性质

• Acid pKa: 9.8102865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.115188
• LogD (pH = 7.4): 5.113634
• Log P: 5.1153092
• 摩尔折射率: 138.121 cm^3
• 极化性: 50.59691 Å^3
• 极化表面积: 73.42 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