5,5-dimethyl-3-{2-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 379811
• 分子式: C14H18N4O5
• 平均质量: 322.31652
• 单一同位素质量: 322.1277197
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(c2ncon2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncon1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C14H18N4O5/c1-14(2)12(20)18(13(21)23-14)7-10(19)17-5-3-9(4-6-17)11-15-8-22-16-11/h8-9H,3-7H2,1-2H3
• InChIKey: XSOYTQUDAFWUBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.090746
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10668881
• LogD (pH = 7.4): 0.10668881
• Log P: 0.10668882
• 摩尔折射率: 77.9371 cm^3
• 极化性: 29.50249 Å^3
• 极化表面积: 105.84 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: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.79
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 3