N,N-dimethyl-3-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 585025
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(nc(no1)CN1C(=O)OC[C@@H]1c1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C1OC[C@@H](N1Cc1noc(n1)C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C15H16N4O4/c1-18(2)14(20)13-16-12(17-23-13)8-19-11(9-22-15(19)21)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
• InChIKey: MDKFOUQUEYQFLU-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3726422
• LogD (pH = 7.4): 1.3726422
• Log P: 1.3726422
• 摩尔折射率: 81.2851 cm^3
• 极化性: 30.221554 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.1
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4