N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 406835
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: n1c(oc(n1)CN(C(=O)CN1C(=O)OCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H16N4O4/c1-18(13(20)10-19-7-8-22-15(19)21)9-12-16-17-14(23-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: UZBYFIXHFPQYJI-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-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.33749
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21292764
• LogD (pH = 7.4): -0.21292764
• Log P: -0.21292764
• 摩尔折射率: 91.5809 cm^3
• 极化性: 31.064875 Å^3
• 极化表面积: 88.77 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: 0
• Log P: -0.25
• LOG S: -2.6
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5