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

• ChemBase编号: 554919
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: C1(=O)N(CCNC(=O)C(n2nccc2)CC)CCO1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C12H18N4O3/c1-2-10(16-6-3-4-14-16)11(17)13-5-7-15-8-9-19-12(15)18/h3-4,6,10H,2,5,7-9H2,1H3,(H,13,17)
• InChIKey: OKFNWKIULYQDRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08030982
• LogD (pH = 7.4): 0.080413
• Log P: 0.080414325
• 摩尔折射率: 78.7277 cm^3
• 极化性: 26.178694 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.13
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6