3-{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 313725
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(=O)N(c2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H20N4O4/c26-18-12-22-21(29)25(18)14-19(27)23-10-11-24(20(28)13-23)17-9-5-4-8-16(17)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,29)
• InChIKey: QKSSZYDVKSHNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(2-biphenylyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.86044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14389993
• LogD (pH = 7.4): 0.14388524
• Log P: 0.14390011
• 摩尔折射率: 104.288 cm^3
• 极化性: 41.220085 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.93
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4