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

• ChemBase编号: 193302
• 分子式: C25H21BrN2O4
• 平均质量: 493.34924
• 单一同位素质量: 492.06846916
• SMILES: c12c(c(oc2C)C)c(=O)cc(c(c1O)/N=N/c1ccc(Br)cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1/N=N/c1ccc(cc1)Br)O)c(oc2C)C
• InChI: InChI=1S/C25H21BrN2O4/c1-4-31-19-11-5-16(6-12-19)20-13-21(29)22-14(2)32-15(3)23(22)25(30)24(20)28-27-18-9-7-17(26)8-10-18/h5-13,30H,4H2,1-3H3/b28-27+
• InChIKey: BDZLPNUJGBIFPE-BYYHNAKLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249212
• PubChem CID: 16398054

理论计算性质

• Acid pKa: 5.792476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.409457
• LogD (pH = 7.4): 3.9954877
• Log P: 5.5904603
• 摩尔折射率: 131.2705 cm^3
• 极化性: 47.49367 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5
• 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