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

• ChemBase编号: 187461
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H29NO4/c1-7-32-26-15-21(20-9-11-24(30)25(14-20)31-6)13-23(27-18(4)33-19(5)28(26)27)29-22-10-8-16(2)17(3)12-22/h8-15,30H,7H2,1-6H3/b29-23+
• InChIKey: HSEWPIHTOBJTEK-BYNJWEBRSA-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]-2-methoxyphenol
• IUPAC传统名: 4-[(4E)-4-[(3,4-dimethylphenyl)imino]-8-ethoxy-1,3-dimethylcyclohepta[c]furan-6-yl]-2-methoxyphenol

登记号

• PubChem SID: 164243371
• PubChem CID: 5574304

理论计算性质

• Acid pKa: 9.8102865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9429
• LogD (pH = 7.4): 5.94134
• Log P: 5.943015
• 摩尔折射率: 136.9916 cm^3
• 极化性: 49.77204 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