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

• ChemBase编号: 404232
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1nc(on1)c1ccccc1
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H17N3O3/c1-10(2)12-9-20-15(19)18(12)8-13-16-14(21-17-13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
• InChIKey: NQQMTXBNXGIPPF-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2788029
• LogD (pH = 7.4): 3.2788029
• Log P: 3.2788029
• 摩尔折射率: 87.1693 cm^3
• 极化性: 29.796597 Å^3
• 极化表面积: 68.46 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: 3.03
• LOG S: -3.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4