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

• ChemBase编号: 193027
• 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(cc2OCC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)Nc2ccccc2)/c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C32H30N2O3/c1-5-36-30-20-24(23-11-17-28(35-4)18-12-23)19-29(31-21(2)37-22(3)32(30)31)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: YPAPKLDNJUBYEE-RIHQVDFKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248937
• PubChem CID: 1601753

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.659296
• LogD (pH = 7.4): 6.659659
• Log P: 6.659663
• 摩尔折射率: 153.4145 cm^3
• 极化性: 56.396477 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