3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 764507
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(nc(cc1C)C)c1cc(CN2C(=O)OCC2CO)ccc1
• Canonical SMILES: OCC1COC(=O)N1Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C16H19N3O3/c1-11-6-12(2)19(17-11)14-5-3-4-13(7-14)8-18-15(9-20)10-22-16(18)21/h3-7,15,20H,8-10H2,1-2H3
• InChIKey: COYVKCBRPHFWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.014727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3744041
• LogD (pH = 7.4): 1.3757015
• Log P: 1.3757181
• 摩尔折射率: 82.5919 cm^3
• 极化性: 31.932446 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.8
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4