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

• ChemBase编号: 215922
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: C1(C(=O)N(CC(=O)N1c1ccc(cc1)OC)c1c(C)cccc1)c1oc(cc1)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(o1)C)c1ccccc1C
• InChI: InChI=1S/C23H22N2O4/c1-15-6-4-5-7-19(15)24-14-21(26)25(17-9-11-18(28-3)12-10-17)22(23(24)27)20-13-8-16(2)29-20/h4-13,22H,14H2,1-3H3
• InChIKey: FUSIZPZPOLQYAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271832
• PubChem CID: 16406431

理论计算性质

• Acid pKa: 12.01467
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1046898
• LogD (pH = 7.4): 3.1046796
• Log P: 3.10469
• 摩尔折射率: 108.3585 cm^3
• 极化性: 41.458122 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 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