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

• ChemBase编号: 539154
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCN2C(=O)OCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)NCCN1CCOC1=O
• InChI: InChI=1S/C17H20N4O3/c1-12-11-13(2)21(19-12)15-5-3-14(4-6-15)16(22)18-7-8-20-9-10-24-17(20)23/h3-6,11H,7-10H2,1-2H3,(H,18,22)
• InChIKey: IWEYUWGOEPOSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1563025
• LogD (pH = 7.4): 1.1576006
• Log P: 1.1576172
• 摩尔折射率: 90.0809 cm^3
• 极化性: 34.162563 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: 1.38
• LOG S: -2.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5