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

• ChemBase编号: 563031
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CN1CCOC1=O
• InChI: InChI=1S/C17H20N4O3/c1-12-4-3-5-14(8-12)10-21-15(9-13(2)19-21)18-16(22)11-20-6-7-24-17(20)23/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,22)
• InChIKey: KELYYPSTLGJMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6629611
• LogD (pH = 7.4): 1.663523
• Log P: 1.663531
• 摩尔折射率: 100.6778 cm^3
• 极化性: 33.631824 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: 2.06
• LOG S: -3.35
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5