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

• ChemBase编号: 548533
• 分子式: C12H17ClN4O3
• 平均质量: 300.74138
• 单一同位素质量: 300.0989181
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(CN1CCOC1=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C12H17ClN4O3/c1-8-11(13)9(2)17(15-8)4-3-14-10(18)7-16-5-6-20-12(16)19/h3-7H2,1-2H3,(H,14,18)
• InChIKey: OMAWSNNYALRWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.275025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07642944
• LogD (pH = 7.4): -0.07590292
• Log P: -0.075896144
• 摩尔折射率: 84.2558 cm^3
• 极化性: 28.003471 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.78
• LOG S: -2.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5