(4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(4-propoxyphenyl)-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 190010
• 分子式: C29H31NO3
• 平均质量: 441.56134
• 单一同位素质量: 441.23039386
• SMILES: c12c(/c(=N/c3cc(ccc3)C)/cc(cc2OCC)c2ccc(cc2)OCCC)c(oc1C)C
• Canonical SMILES: CCCOc1ccc(cc1)c1c/c(=N\c2cccc(c2)C)/c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C29H31NO3/c1-6-15-32-25-13-11-22(12-14-25)23-17-26(30-24-10-8-9-19(3)16-24)28-20(4)33-21(5)29(28)27(18-23)31-7-2/h8-14,16-18H,6-7,15H2,1-5H3/b30-26+
• InChIKey: DEPHFMCVXJCLSN-URGPHPNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245920
• PubChem CID: 3743042

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.6124473
• LogD (pH = 7.4): 6.6124887
• Log P: 6.612489
• 摩尔折射率: 139.2421 cm^3
• 极化性: 51.10775 Å^3
• 极化表面积: 43.96 Å^2
• 可自由旋转的化学键: 7
• 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