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

• ChemBase编号: 657901
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: C1(=O)N(CC(=O)N(CCc2cn(nc2)C)C)CCO1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CCOC1=O
• InChI: InChI=1S/C12H18N4O3/c1-14(4-3-10-7-13-15(2)8-10)11(17)9-16-5-6-19-12(16)18/h7-8H,3-6,9H2,1-2H3
• InChIKey: GETJVEJDDYUHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.419077
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57588476
• LogD (pH = 7.4): -0.5757841
• Log P: -0.5757828
• 摩尔折射率: 79.8851 cm^3
• 极化性: 26.101612 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: -0.9
• LOG S: -1.68
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5