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

• ChemBase编号: 831788
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: C1(=O)N(CC(=O)N(C(c2nocc2)C)C)CCO1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)C(c1ccon1)C
• InChI: InChI=1S/C11H15N3O4/c1-8(9-3-5-18-12-9)13(2)10(15)7-14-4-6-17-11(14)16/h3,5,8H,4,6-7H2,1-2H3
• InChIKey: VGLKXGZHXSYDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.327896
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27752262
• LogD (pH = 7.4): -0.27752253
• Log P: -0.27752253
• 摩尔折射率: 61.6404 cm^3
• 极化性: 23.582949 Å^3
• 极化表面积: 75.88 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: -0.96
• LOG S: -1.54
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4