N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 536830
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C1(=O)N(CC(=O)N(C(c2ncccc2)C)C)CCO1
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)CN1CCOC1=O
• InChI: InChI=1S/C13H17N3O3/c1-10(11-5-3-4-6-14-11)15(2)12(17)9-16-7-8-19-13(16)18/h3-6,10H,7-9H2,1-2H3
• InChIKey: GSEMELRUAODHBC-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-[1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[1-(pyridin-2-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.328764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12572622
• LogD (pH = 7.4): 0.14007339
• Log P: 0.14025964
• 摩尔折射率: 68.0415 cm^3
• 极化性: 26.587093 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -0.87
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4