N-(4-{[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

• ChemBase编号: 185653
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(/c(=N/c3ccc(NC(=O)C)cc3)/cc(cc2OCC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H28N2O4/c1-6-33-26-16-21(20-7-13-24(32-5)14-8-20)15-25(27-17(2)34-18(3)28(26)27)30-23-11-9-22(10-12-23)29-19(4)31/h7-16H,6H2,1-5H3,(H,29,31)/b30-25+
• InChIKey: UOQLRECAWDQRGF-QCWLDUFUSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide
• IUPAC传统名: N-(4-{[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

登记号

• PubChem SID: 164241563
• PubChem CID: 1797749

理论计算性质

• Acid pKa: 14.349883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4574094
• LogD (pH = 7.4): 4.4574475
• Log P: 4.457448
• 摩尔折射率: 139.7913 cm^3
• 极化性: 50.512627 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds