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

• ChemBase编号: 426982
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C13H18N4O4/c1-13(2)11(19)17(12(20)21-13)8-10(18)15(3)6-9-5-14-16(4)7-9/h5,7H,6,8H2,1-4H3
• InChIKey: MRBRDMJYQXTARU-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-methyl-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-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.077002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22520804
• LogD (pH = 7.4): -0.22512868
• Log P: -0.22512767
• 摩尔折射率: 84.4164 cm^3
• 极化性: 28.064114 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.21
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4