3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 722776
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H16N4O4/c20-12-8-16-15(23)19(12)10-13(21)17-6-7-18(14(22)9-17)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,23)
• InChIKey: SEWIYVMGSNHWTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5033255
• LogD (pH = 7.4): -1.5033448
• Log P: -1.5033252
• 摩尔折射率: 79.1518 cm^3
• 极化性: 30.38432 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: -0.74
• LOG S: -2.19
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3