1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-4-N-phenylbenzene-1,4-diamine

• ChemBase编号: 202214
• 分子式: C32H30N2O3
• 平均质量: 490.5922
• 单一同位素质量: 490.22564283
• SMILES: c12c(/c(=N/c3ccc(Nc4ccccc4)cc3)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccc(cc2)Nc2ccccc2)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C32H30N2O3/c1-5-36-28-17-11-23(12-18-28)24-19-29(31-21(2)37-22(3)32(31)30(20-24)35-4)34-27-15-13-26(14-16-27)33-25-9-7-6-8-10-25/h6-20,33H,5H2,1-4H3/b34-29+
• InChIKey: PULISYDZMFHFRX-RIHQVDFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-4-N-phenylbenzene-1,4-diamine
• IUPAC传统名: 1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]-4-N-phenylbenzene-1,4-diamine

登记号

• PubChem SID: 164258124
• PubChem CID: 1763504

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.6592965
• LogD (pH = 7.4): 6.659659
• Log P: 6.659663
• 摩尔折射率: 153.4145 cm^3
• 极化性: 56.39634 Å^3
• 极化表面积: 55.99 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