5-acetyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 789967
• 分子式: C16H14N2O4S
• 平均质量: 330.35836
• 单一同位素质量: 330.06742794
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)c2sc(cc2)C(=O)C)cccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C16H14N2O4S/c1-10(19)13-6-7-14(23-13)15(20)17-11-4-2-3-5-12(11)18-8-9-22-16(18)21/h2-7H,8-9H2,1H3,(H,17,20)
• InChIKey: LEQGLBHXZSTTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.822358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2176397
• LogD (pH = 7.4): 2.2174857
• Log P: 2.2176416
• 摩尔折射率: 86.3018 cm^3
• 极化性: 32.12543 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.96
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4