N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 632891
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(CN1CCOC1=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H18N4O3/c1-8-10(9(2)15-14-8)3-4-13-11(17)7-16-5-6-19-12(16)18/h3-7H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: ZSBHQDQZNCWCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.849696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5955966
• LogD (pH = 7.4): -0.59224635
• Log P: -0.59220344
• 摩尔折射率: 69.5136 cm^3
• 极化性: 26.027678 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.15
• LOG S: -2.33
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5