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

• ChemBase编号: 705784
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C16H18N4O4/c1-11-2-4-12(5-3-11)20-7-6-18(10-15(20)23)14(22)9-19-8-13(21)17-16(19)24/h2-5H,6-10H2,1H3,(H,17,21,24)
• InChIKey: JKJALDGHJSEZJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6177435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9899366
• LogD (pH = 7.4): -0.99249643
• Log P: -0.98990387
• 摩尔折射率: 84.193 cm^3
• 极化性: 32.136673 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -0.15
• LOG S: -2.79
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3