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

• ChemBase编号: 573829
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C14H15N3O3S/c1-21-9-12-15-13(20-16-12)7-17-11(8-19-14(17)18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1
• InChIKey: NEBQKRWDZHEROR-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-({3-[(methylthio)methyl]-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): 2.4891355
• LogD (pH = 7.4): 2.4891355
• Log P: 2.4891355
• 摩尔折射率: 79.857 cm^3
• 极化性: 30.363424 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: 1.93
• LOG S: -3.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5