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

• ChemBase编号: 187126
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c12c(/c(=N/c3cc(OC)ccc3)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cccc(c2)OC)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H27NO5/c1-6-32-25-14-19(18-10-11-23(29)24(13-18)31-5)12-22(26-16(2)33-17(3)27(25)26)28-20-8-7-9-21(15-20)30-4/h7-15,29H,6H2,1-5H3/b28-22+
• InChIKey: KNVZQJYTFCLEGY-XAYXJRQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243036
• PubChem CID: 5573037

理论计算性质

• Acid pKa: 9.8102865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7584662
• LogD (pH = 7.4): 4.756827
• Log P: 4.758501
• 摩尔折射率: 133.3724 cm^3
• 极化性: 48.756226 Å^3
• 极化表面积: 73.42 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