N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 400369
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H20N4O3/c1-9-11(10(2)16(4)14-9)7-15(3)12(18)8-17-5-6-20-13(17)19/h5-8H2,1-4H3
• InChIKey: PHZVDZGNWJIQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.374056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53558433
• LogD (pH = 7.4): -0.53353864
• Log P: -0.53351253
• 摩尔折射率: 84.8713 cm^3
• 极化性: 27.775774 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.3
• LOG S: -2.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4