N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 348197
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1cc(nn1C)C
• InChI: InChI=1S/C12H18N4O3/c1-9-6-10(15(3)13-9)7-14(2)11(17)8-16-4-5-19-12(16)18/h6H,4-5,7-8H2,1-3H3
• InChIKey: PQTBMGUKFYBFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.361767
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.81391907
• LogD (pH = 7.4): -0.81308335
• Log P: -0.8130727
• 摩尔折射率: 79.5991 cm^3
• 极化性: 26.024849 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.76
• LOG S: -1.8
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4