N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 497748
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: n1c(onc1CCN(C(=O)CN1C(=O)OCC1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1CCOC1=O
• InChI: InChI=1S/C13H20N4O4/c1-9(2)12-14-10(15-21-12)4-5-16(3)11(18)8-17-6-7-20-13(17)19/h9H,4-8H2,1-3H3
• InChIKey: CBSLOWKYAQALTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.417952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73071146
• LogD (pH = 7.4): 0.73071146
• Log P: 0.73071146
• 摩尔折射率: 74.695 cm^3
• 极化性: 28.158127 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.42
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6