N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 432061
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: C1(=O)N(CC(=O)N(Cc2nc(c[nH]2)C)C)CCO1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1nc(c[nH]1)C
• InChI: InChI=1S/C11H16N4O3/c1-8-5-12-9(13-8)6-14(2)10(16)7-15-3-4-18-11(15)17/h5H,3-4,6-7H2,1-2H3,(H,12,13)
• InChIKey: VJNXMJHXRADAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.999525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.834711
• LogD (pH = 7.4): -1.2254525
• Log P: -1.2062374
• 摩尔折射率: 63.1 cm^3
• 极化性: 24.287312 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.73
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4