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

• ChemBase编号: 193282
• 分子式: C24H19BrN2O4
• 平均质量: 479.32266
• 单一同位素质量: 478.0528191
• SMILES: c12c(c(oc2C)C)c(=O)cc(c(c1O)/N=N/c1ccc(Br)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1/N=N/c1ccc(cc1)Br)O)c(oc2C)C
• InChI: InChI=1S/C24H19BrN2O4/c1-13-21-20(28)12-19(15-4-10-18(30-3)11-5-15)23(24(29)22(21)14(2)31-13)27-26-17-8-6-16(25)7-9-17/h4-12,29H,1-3H3/b27-26+
• InChIKey: CTEMBTGXZUNMFC-CYYJNZCTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249192
• PubChem CID: 16398050

理论计算性质

• Acid pKa: 5.8200536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0621877
• LogD (pH = 7.4): 3.6644566
• Log P: 5.233652
• 摩尔折射率: 126.5219 cm^3
• 极化性: 45.664547 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4
• 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