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

• ChemBase编号: 388541
• 分子式: C13H13N3O2S
• 平均质量: 275.32622
• 单一同位素质量: 275.07284767
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1c(nns1)C
• Canonical SMILES: O=C1OC[C@@H](N1Cc1snnc1C)c1ccccc1
• InChI: InChI=1S/C13H13N3O2S/c1-9-12(19-15-14-9)7-16-11(8-18-13(16)17)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1
• InChIKey: YAWFJMMUCMJTMT-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[(4-methyl-1,2,3-thiadiazol-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): 2.2260897
• LogD (pH = 7.4): 2.2260904
• Log P: 2.2260904
• 摩尔折射率: 71.4829 cm^3
• 极化性: 27.196218 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.06
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3