5,5-dimethyl-3-{2-oxo-2-[3-oxo-4-(2-phenylethyl)piperazin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 743198
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)CCc1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H23N3O5/c1-19(2)17(25)22(18(26)27-19)13-16(24)21-11-10-20(15(23)12-21)9-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
• InChIKey: ZOIXPBFVRAJWET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.987842
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58254135
• LogD (pH = 7.4): 0.58254135
• Log P: 0.58254135
• 摩尔折射率: 95.9992 cm^3
• 极化性: 37.284748 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5