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

• ChemBase编号: 682367
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(c2nc(no2)C(C)C)CC1
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C17H24N4O5/c1-10(2)13-18-14(26-19-13)11-5-7-20(8-6-11)12(22)9-21-15(23)17(3,4)25-16(21)24/h10-11H,5-9H2,1-4H3
• InChIKey: LLSYRIBELVEFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.09074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5301865
• LogD (pH = 7.4): 1.5301865
• Log P: 1.5301865
• 摩尔折射率: 91.5792 cm^3
• 极化性: 34.883442 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.75
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4