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

• ChemBase编号: 187130
• 分子式: C26H25NO3
• 平均质量: 399.4816
• 单一同位素质量: 399.18344367
• SMILES: c12c(/c(=N/c3ccc(cc3)C)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)C)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C26H25NO3/c1-5-29-24-15-20(19-8-12-22(28)13-9-19)14-23(25-17(3)30-18(4)26(24)25)27-21-10-6-16(2)7-11-21/h6-15,28H,5H2,1-4H3/b27-23+
• InChIKey: ITRRUKUCPMMBIK-SLEBQGDGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243040
• PubChem CID: 5573038

理论计算性质

• Acid pKa: 9.340671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.587121
• LogD (pH = 7.4): 5.582343
• Log P: 5.587265
• 摩尔折射率: 125.4872 cm^3
• 极化性: 45.49913 Å^3
• 极化表面积: 54.96 Å^2
• 可自由旋转的化学键: 4
• 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