5,5-dimethyl-3-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 485756
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H21N3O4/c1-17(2)15(22)20(16(23)24-17)11-14(21)19-9-8-18-13(10-19)12-6-4-3-5-7-12/h3-7,13,18H,8-11H2,1-2H3
• InChIKey: CMCUCQYJTRGEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.05991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83630383
• LogD (pH = 7.4): 0.65412015
• Log P: 0.870851
• 摩尔折射率: 85.9386 cm^3
• 极化性: 33.876663 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3