8-hydroxy-6-(4-methoxyphenyl)-1,3-dimethyl-7-[(E)-2-(4-nitrophenyl)diazen-1-yl]-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 193485
• 分子式: C24H19N3O6
• 平均质量: 445.42416
• 单一同位素质量: 445.12738534
• SMILES: c12c(c(oc2C)C)c(=O)cc(c(c1O)/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])O)c(oc2C)C
• InChI: InChI=1S/C24H19N3O6/c1-13-21-20(28)12-19(15-4-10-18(32-3)11-5-15)23(24(29)22(21)14(2)33-13)26-25-16-6-8-17(9-7-16)27(30)31/h4-12,29H,1-3H3/b26-25+
• InChIKey: YIFQDGDAHFTBHB-OCEACIFDSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-6-(4-methoxyphenyl)-1,3-dimethyl-7-[(E)-2-(4-nitrophenyl)diazen-1-yl]-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 8-hydroxy-6-(4-methoxyphenyl)-1,3-dimethyl-7-[(E)-2-(4-nitrophenyl)diazen-1-yl]cyclohepta[c]furan-4-one

登记号

• PubChem SID: 164249395
• PubChem CID: 16398112

理论计算性质

• Acid pKa: 5.75725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2122335
• LogD (pH = 7.4): 2.7780693
• Log P: 4.404884
• 摩尔折射率: 126.2238 cm^3
• 极化性: 44.809715 Å^3
• 极化表面积: 130.21 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