N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 642253
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(n(ccn1)C)CN(C(=O)CN1C(=O)OCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCOC1=O)Cc1nccn1C
• InChI: InChI=1S/C12H18N4O3/c1-3-15(8-10-13-4-5-14(10)2)11(17)9-16-6-7-19-12(16)18/h4-5H,3,6-9H2,1-2H3
• InChIKey: UFPPRGXVOVARNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.314928
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.305839
• LogD (pH = 7.4): -0.7747939
• Log P: -0.7571236
• 摩尔折射率: 68.1538 cm^3
• 极化性: 26.107082 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.1
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5