3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 625018
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H22N4O4/c22-15-12-18-17(24)21(15)13-16(23)20-8-6-19(7-9-20)10-11-25-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,18,24)
• InChIKey: ZQXIPHUKVOXSNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.106545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8519734
• LogD (pH = 7.4): -0.69787455
• Log P: -0.6169824
• 摩尔折射率: 90.2453 cm^3
• 极化性: 35.01866 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.1
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6