4-(hydroxymethyl)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 598445
• 分子式: C13H14N2O4S
• 平均质量: 294.32626
• 单一同位素质量: 294.06742794
• SMILES: n1c(CN2C(=O)OCC2CO)c(oc1c1sccc1)C
• Canonical SMILES: OCC1COC(=O)N1Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C13H14N2O4S/c1-8-10(5-15-9(6-16)7-18-13(15)17)14-12(19-8)11-3-2-4-20-11/h2-4,9,16H,5-7H2,1H3
• InChIKey: MFLQWCPFNYIYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 4-(hydroxymethyl)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 4-(hydroxymethyl)-3-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.014634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98380995
• LogD (pH = 7.4): 0.983811
• Log P: 0.9838111
• 摩尔折射率: 81.8174 cm^3
• 极化性: 28.130827 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.03
• LOG S: -2.23
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4