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

• ChemBase编号: 664616
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(cc([nH]1)CN(C(=O)CN1C(=O)OCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-19(15(21)11-20-7-8-23-16(20)22)10-13-9-14(18-17-13)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,17,18)
• InChIKey: XUFMFODZSOOTIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9648273
• LogD (pH = 7.4): 0.96495503
• Log P: 0.96495676
• 摩尔折射率: 84.5558 cm^3
• 极化性: 33.35577 Å^3
• 极化表面积: 78.53 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: 0.84
• LOG S: -2.21
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5