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

• ChemBase编号: 775302
• 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]1c1ccccc1)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C(=O)OC[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C15H17N3O3/c1-10(2)14-16-13(21-17-14)8-18-12(9-20-15(18)19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
• InChIKey: VRWNQYJASUCTFR-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-phenyl-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-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): 3.123042
• LogD (pH = 7.4): 3.123042
• Log P: 3.123042
• 摩尔折射率: 76.5782 cm^3
• 极化性: 29.052563 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: 2.17
• LOG S: -3.15
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4