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

• ChemBase编号: 186582
• 分子式: C27H27NO4
• 平均质量: 429.50758
• 单一同位素质量: 429.19400835
• SMILES: c12c(/c(=N/c3cc(ccc3)C)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cccc(c2)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H27NO4/c1-6-31-25-15-20(19-10-11-23(29)24(14-19)30-5)13-22(26-17(3)32-18(4)27(25)26)28-21-9-7-8-16(2)12-21/h7-15,29H,6H2,1-5H3/b28-22+
• InChIKey: ILNUNXQXTHKJTB-XAYXJRQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242492
• PubChem CID: 5581345

理论计算性质

• Acid pKa: 9.8102865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.429531
• LogD (pH = 7.4): 5.4279194
• Log P: 5.4295936
• 摩尔折射率: 131.9504 cm^3
• 极化性: 48.007225 Å^3
• 极化表面积: 64.19 Å^2
• 可自由旋转的化学键: 5
• 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