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

• ChemBase编号: 864836
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H19ClN4O4/c1-17(2)15(25)19-16(26)22(17)10-13(23)20-6-7-21(14(24)9-20)12-5-3-4-11(18)8-12/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,25,26)
• InChIKey: WOJCMZGVTBSROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.102239825
• LogD (pH = 7.4): 0.10147723
• Log P: 0.10224956
• 摩尔折射率: 93.1638 cm^3
• 极化性: 35.971344 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: 1.15
• LOG S: -2.94
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3