(4S)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 635150
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C14H15N3O4/c1-19-9-13-15-12(16-21-13)7-17-11(8-20-14(17)18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1
• InChIKey: PTGDTPQCYJCRIM-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7078408
• LogD (pH = 7.4): 1.7078408
• Log P: 1.7078408
• 摩尔折射率: 73.8302 cm^3
• 极化性: 28.030354 Å^3
• 极化表面积: 77.69 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: 1.13
• LOG S: -2.27
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5