5-{2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 782991
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C16H18N4O4/c1-10-4-2-3-5-12(10)20-7-6-19(9-14(20)22)13(21)8-11-15(23)18-16(24)17-11/h2-5,11H,6-9H2,1H3,(H2,17,18,23,24)
• InChIKey: NCRWMGBPXWBPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.625789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.764643
• LogD (pH = 7.4): -0.76715606
• Log P: -0.7646109
• 摩尔折射率: 83.741 cm^3
• 极化性: 32.13761 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.39
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3