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

• ChemBase编号: 187349
• 分子式: C27H27NO3
• 平均质量: 413.50818
• 单一同位素质量: 413.19909373
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C27H27NO3/c1-6-30-25-15-21(20-8-11-23(29)12-9-20)14-24(26-18(4)31-19(5)27(25)26)28-22-10-7-16(2)17(3)13-22/h7-15,29H,6H2,1-5H3/b28-24+
• InChIKey: XKFBBPQKVDJQLL-ZZIIXHQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243259
• PubChem CID: 5574193

理论计算性质

• Acid pKa: 9.340671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.1005287
• LogD (pH = 7.4): 6.0957646
• Log P: 6.1006866
• 摩尔折射率: 130.5284 cm^3
• 极化性: 47.265053 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