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

• ChemBase编号: 187042
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c12c(/c(=N/c3c(cc(cc3)OC)OC)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2OC)OC)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C27H27NO5/c1-6-32-25-14-19(18-7-9-20(29)10-8-18)13-23(26-16(2)33-17(3)27(25)26)28-22-12-11-21(30-4)15-24(22)31-5/h7-15,29H,6H2,1-5H3/b28-23+
• InChIKey: WSHLHLFBFTXGIW-WEMUOSSPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242952
• PubChem CID: 5572978

理论计算性质

• Acid pKa: 9.3406515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.758434
• LogD (pH = 7.4): 4.75358
• Log P: 4.758501
• 摩尔折射率: 133.3724 cm^3
• 极化性: 48.75591 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