3-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 590036
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H21N3O5/c1-18(2)16(24)21(17(25)26-18)12-14(22)19-8-10-20(11-9-19)15(23)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
• InChIKey: DJJOQVLTLQJVKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.065659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5507274
• LogD (pH = 7.4): 0.5507275
• Log P: 0.5507275
• 摩尔折射率: 91.8922 cm^3
• 极化性: 35.24904 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 0.13
• LOG S: -3.24
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3