2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 329003
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H22N4O4/c1-13-7-5-6-8-15(13)23-11-14(9-20-23)10-21(4)16(24)12-22-17(25)19(2,3)27-18(22)26/h5-9,11H,10,12H2,1-4H3
• InChIKey: JPPXZFWDBOGMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.946221
• LogD (pH = 7.4): 1.9462517
• Log P: 1.9462522
• 摩尔折射率: 98.9159 cm^3
• 极化性: 38.2243 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5