N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 661717
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(no2)C(C)C)C)CCO1
• Canonical SMILES: CC(c1noc(c1)CN(C(=O)CN1CCOC1=O)C)C
• InChI: InChI=1S/C13H19N3O4/c1-9(2)11-6-10(20-14-11)7-15(3)12(17)8-16-4-5-19-13(16)18/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: NQPAPMWLBCYTSF-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-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.353895
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36713234
• LogD (pH = 7.4): 0.36713472
• Log P: 0.36713475
• 摩尔折射率: 71.3391 cm^3
• 极化性: 27.14857 Å^3
• 极化表面积: 75.88 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: 0.03
• LOG S: -2.59
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5