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

• ChemBase编号: 825200
• 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)CCC(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C17H20N4O4/c1-11-4-2-3-5-13(11)21-9-8-20(10-15(21)23)14(22)7-6-12-16(24)19-17(25)18-12/h2-5,12H,6-10H2,1H3,(H2,18,19,24,25)
• InChIKey: YSQLKKYRCHVJHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47598115
• LogD (pH = 7.4): -0.47843865
• Log P: -0.4759497
• 摩尔折射率: 88.496 cm^3
• 极化性: 33.96497 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -0.44
• LOG S: -2.65
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4