N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 460275
• 分子式: C12H16N2O3S
• 平均质量: 268.33204
• 单一同位素质量: 268.08816338
• SMILES: C1(=O)N(CC(=O)NCCc2c(ccs2)C)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCCc1sccc1C
• InChI: InChI=1S/C12H16N2O3S/c1-9-3-7-18-10(9)2-4-13-11(15)8-14-5-6-17-12(14)16/h3,7H,2,4-6,8H2,1H3,(H,13,15)
• InChIKey: QWQGNBDENRCYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.306239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1989838
• LogD (pH = 7.4): 1.1989838
• Log P: 1.1989838
• 摩尔折射率: 68.1265 cm^3
• 极化性: 26.0992 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5