1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]benzene-1,2-diamine

• ChemBase编号: 202046
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: c12c(/c(=N/c3c(N)cccc3)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccccc2N)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C26H26N2O3/c1-5-30-20-12-10-18(11-13-20)19-14-23(28-22-9-7-6-8-21(22)27)25-16(2)31-17(3)26(25)24(15-19)29-4/h6-15H,5,27H2,1-4H3/b28-23+
• InChIKey: MYGFNOQGJPCAOM-WEMUOSSPSA-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]benzene-1,2-diamine
• IUPAC传统名: 1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]benzene-1,2-diamine

登记号

• PubChem SID: 164257956
• PubChem CID: 1762931

理论计算性质

• Acid pKa: 19.210516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.390684
• LogD (pH = 7.4): 4.39081
• Log P: 4.390812
• 摩尔折射率: 129.6287 cm^3
• 极化性: 46.783943 Å^3
• 极化表面积: 69.98 Å^2
• 可自由旋转的化学键: 5
• 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