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

• ChemBase编号: 186794
• 分子式: C29H31NO4
• 平均质量: 457.56074
• 单一同位素质量: 457.22530848
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2cc(c(cc2)O)OCC)c(oc1C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1c/c(=N\c2ccc(c(c2)C)C)/c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C29H31NO4/c1-7-32-26-15-21(10-12-25(26)31)22-14-24(30-23-11-9-17(3)18(4)13-23)28-19(5)34-20(6)29(28)27(16-22)33-8-2/h9-16,31H,7-8H2,1-6H3/b30-24+
• InChIKey: GCGPVRMXCXUQFI-BGABXYSRSA-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-ethoxyphenol
• IUPAC传统名: 4-[(4E)-4-[(3,4-dimethylphenyl)imino]-8-ethoxy-1,3-dimethylcyclohepta[c]furan-6-yl]-2-ethoxyphenol

登记号

• PubChem SID: 164242704
• PubChem CID: 5863346

理论计算性质

• Acid pKa: 9.797404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2997074
• LogD (pH = 7.4): 6.2980976
• Log P: 6.2998233
• 摩尔折射率: 141.7402 cm^3
• 极化性: 51.61543 Å^3
• 极化表面积: 64.19 Å^2
• 可自由旋转的化学键: 6
• 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