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

• ChemBase编号: 830642
• 分子式: C14H15N3O3S2
• 平均质量: 337.4172
• 单一同位素质量: 337.05548336
• SMILES: n1c(scc1CN(C(=O)CN1C(=O)OCC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CN1CCOC1=O
• InChI: InChI=1S/C14H15N3O3S2/c1-16(12(18)8-17-4-5-20-14(17)19)7-10-9-22-13(15-10)11-3-2-6-21-11/h2-3,6,9H,4-5,7-8H2,1H3
• InChIKey: ZOJFFKNYWGQWQZ-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-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.359272
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2498528
• LogD (pH = 7.4): 1.2498785
• Log P: 1.2498789
• 摩尔折射率: 92.9044 cm^3
• 极化性: 32.43259 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: 1.46
• LOG S: -2.91
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5