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

• ChemBase编号: 187485
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: c12c(/c(=N/c3ccc(NC(=O)C)cc3)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H28N2O5/c1-6-34-26-15-20(19-7-12-24(32)25(14-19)33-5)13-23(27-16(2)35-17(3)28(26)27)30-22-10-8-21(9-11-22)29-18(4)31/h7-15,32H,6H2,1-5H3,(H,29,31)/b30-23+
• InChIKey: SJGNYOWVKQJRFU-JJKYIXSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243395
• PubChem CID: 5574312

理论计算性质

• Acid pKa: 9.810274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.153824
• LogD (pH = 7.4): 4.1522083
• Log P: 4.1538825
• 摩尔折射率: 141.7722 cm^3
• 极化性: 51.11866 Å^3
• 极化表面积: 93.29 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