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

• ChemBase编号: 776282
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n1c(scc1CN(C(=O)CN1C(=O)OCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N3O3S/c1-18(14(20)10-19-7-8-22-16(19)21)9-13-11-23-15(17-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: IMZURTVNILFYOF-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-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2-phenyl-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): 1.472623
• LogD (pH = 7.4): 1.4727294
• Log P: 1.4727309
• 摩尔折射率: 96.0145 cm^3
• 极化性: 33.682182 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: 1.85
• LOG S: -3.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5