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

• ChemBase编号: 827954
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: n1c(scc1CN(C(=O)CN1C(=O)OCC1)C)C(C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CN1CCOC1=O)C)C
• InChI: InChI=1S/C13H19N3O3S/c1-9(2)12-14-10(8-20-12)6-15(3)11(17)7-16-4-5-19-13(16)18/h8-9H,4-7H2,1-3H3
• InChIKey: DDDRPKMVKLQRPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.359274
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.813953
• LogD (pH = 7.4): 0.81453997
• Log P: 0.8145475
• 摩尔折射率: 74.555 cm^3
• 极化性: 28.924553 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.87
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5