3-[4-methyl-2-(1H-pyrazol-3-yl)phenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 583295
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: N1(c2c(c3n[nH]cc3)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1)N1CCOC1=O
• InChI: InChI=1S/C13H13N3O2/c1-9-2-3-12(16-6-7-18-13(16)17)10(8-9)11-4-5-14-15-11/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: HMTCOLHABPTRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(1H-pyrazol-3-yl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[4-methyl-2-(1H-pyrazol-3-yl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-[4-methyl-2-(1H-pyrazol-3-yl)phenyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.657738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.373366
• LogD (pH = 7.4): 2.3734682
• Log P: 2.3734696
• 摩尔折射率: 67.1843 cm^3
• 极化性: 26.529457 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.97
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2