5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 517577
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CC1NC(=O)NC1=O
• InChI: InChI=1S/C17H22N4O4/c22-15(12-14-16(23)19-17(24)18-14)21-8-6-20(7-9-21)10-11-25-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,18,19,23,24)
• InChIKey: ZWGWSUDACRVZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.630973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6495507
• LogD (pH = 7.4): -0.47932506
• Log P: -0.39168942
• 摩尔折射率: 89.7933 cm^3
• 极化性: 35.01866 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.1
• LOG S: -2.95
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6