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

• ChemBase编号: 574654
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1C(=O)OC[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C16H19N3O3/c1-11(2)8-15-17-14(18-22-15)9-19-13(10-21-16(19)20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m1/s1
• InChIKey: LABMYQLTDXEZPP-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[(5-isobutyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3145504
• LogD (pH = 7.4): 3.3145504
• Log P: 3.3145504
• 摩尔折射率: 81.1533 cm^3
• 极化性: 30.885883 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5