2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide

• ChemBase编号: 694853
• 分子式: C14H20N4O6
• 平均质量: 340.3318
• 单一同位素质量: 340.13828438
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C14H20N4O6/c1-14(2)12(20)18(13(21)23-14)8-11(19)17(3)7-10-15-9(16-24-10)5-6-22-4/h5-8H2,1-4H3
• InChIKey: MBDJZHIVGDIUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.040554
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22805618
• LogD (pH = 7.4): -0.22805618
• Log P: -0.22805618
• 摩尔折射率: 81.2333 cm^3
• 极化性: 30.89036 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.7
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 7