N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 582066
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: c1(nc(cs1)C)C(N(C(=O)CN1C(=O)OCC1)C)C
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)C(c1nc(cs1)C)C
• InChI: InChI=1S/C12H17N3O3S/c1-8-7-19-11(13-8)9(2)14(3)10(16)6-15-4-5-18-12(15)17/h7,9H,4-6H2,1-3H3
• InChIKey: WVFVQAMOLLIURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.320211
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13966314
• LogD (pH = 7.4): 0.13978799
• Log P: 0.13978958
• 摩尔折射率: 69.8475 cm^3
• 极化性: 27.100882 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.09
• LOG S: -2.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4