2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 534249
• 分子式: C12H16N4O5
• 平均质量: 296.27924
• 单一同位素质量: 296.11206963
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C12H16N4O5/c1-7-13-14-8(20-7)5-15(4)9(17)6-16-10(18)12(2,3)21-11(16)19/h5-6H2,1-4H3
• InChIKey: RKRIAHJVQBSPMU-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.0407
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4753169
• LogD (pH = 7.4): -1.4753168
• Log P: -1.4753168
• 摩尔折射率: 70.2063 cm^3
• 极化性: 26.503386 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: -0.35
• LOG S: -2.37
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4