4-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)-1-(2-methylphenyl)piperazine-2,5-dione

• ChemBase编号: 215985
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C1(N(C(=O)CN(C1=O)c1c(C)cccc1)c1c(cc(cc1)C)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C1N(C(=O)CN(C1=O)c1ccccc1C)c1ccc(cc1C)C
• InChI: InChI=1S/C24H24N2O3/c1-15-9-11-20(17(3)13-15)26-22(27)14-25(19-8-6-5-7-16(19)2)24(28)23(26)21-12-10-18(4)29-21/h5-13,23H,14H2,1-4H3
• InChIKey: HOVTWMLDWFDXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)-1-(2-methylphenyl)piperazine-2,5-dione
• IUPAC传统名: 4-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)-1-(2-methylphenyl)piperazine-2,5-dione

登记号

• PubChem SID: 164271895
• PubChem CID: 16406473

理论计算性质

• Acid pKa: 12.010962
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.289204
• LogD (pH = 7.4): 4.2891936
• Log P: 4.289204
• 摩尔折射率: 111.9777 cm^3
• 极化性: 42.463093 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds