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

• ChemBase编号: 455267
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-5-11(2)7-12(6-10)21-4-3-20(9-15(21)23)14(22)8-13-16(24)19-17(25)18-13/h5-7,13H,3-4,8-9H2,1-2H3,(H2,18,19,24,25)
• InChIKey: MXTRRSGNXJPXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25122154
• LogD (pH = 7.4): -0.25372535
• Log P: -0.2511895
• 摩尔折射率: 88.7822 cm^3
• 极化性: 33.891037 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: -0.16
• LOG S: -2.88
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3