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

• ChemBase编号: 574792
• 分子式: C15H15ClN4O4
• 平均质量: 350.757
• 单一同位素质量: 350.07818266
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H15ClN4O4/c16-9-2-1-3-10(6-9)20-5-4-19(8-13(20)22)12(21)7-11-14(23)18-15(24)17-11/h1-3,6,11H,4-5,7-8H2,(H2,17,18,23,24)
• InChIKey: SCVKJYMKADMIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6740199
• LogD (pH = 7.4): -0.6765405
• Log P: -0.6739876
• 摩尔折射率: 83.5046 cm^3
• 极化性: 32.328526 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: -0.36
• LOG S: -2.76
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3