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

• ChemBase编号: 508058
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: C1(=O)N(CC(=O)N(Cc2cn(nc2)C)CCOC)CCO1
• Canonical SMILES: COCCN(C(=O)CN1CCOC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C13H20N4O4/c1-15-8-11(7-14-15)9-16(3-5-20-2)12(18)10-17-4-6-21-13(17)19/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: DJPASAHTGWSLQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.31742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91149986
• LogD (pH = 7.4): -0.9114205
• Log P: -0.9114195
• 摩尔折射率: 86.1736 cm^3
• 极化性: 28.668495 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -1.9
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7