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

• ChemBase编号: 670780
• 分子式: C10H13N3O3S
• 平均质量: 255.29352
• 单一同位素质量: 255.06776229
• SMILES: c1(nc(sc1)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1nc(cs1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C10H13N3O3S/c1-7-12-8(6-17-7)9(14)11-2-3-13-4-5-16-10(13)15/h6H,2-5H2,1H3,(H,11,14)
• InChIKey: PDPZJFQQLIVANN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09142797
• LogD (pH = 7.4): -0.091424994
• Log P: -0.091424935
• 摩尔折射率: 61.2551 cm^3
• 极化性: 23.277187 Å^3
• 极化表面积: 71.53 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: 0.94
• LOG S: -1.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4