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

• ChemBase编号: 709202
• 分子式: C13H13N3O5
• 平均质量: 291.25942
• 单一同位素质量: 291.08552053
• SMILES: c1(cc(no1)CNC(=O)CN1C(=O)OCC1)c1occc1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C13H13N3O5/c17-12(8-16-3-5-20-13(16)18)14-7-9-6-11(21-15-9)10-2-1-4-19-10/h1-2,4,6H,3,5,7-8H2,(H,14,17)
• InChIKey: BBMPCMNCJHPWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.78004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4424898
• LogD (pH = 7.4): -0.44249132
• Log P: -0.4424897
• 摩尔折射率: 69.6544 cm^3
• 极化性: 27.688076 Å^3
• 极化表面积: 97.81 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.31
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 5