N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 555376
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C15H15N3O4/c19-14(16-6-7-18-8-9-21-15(18)20)12-10-13(22-17-12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,19)
• InChIKey: SCAXQUGJSUVDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.734616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0584894
• LogD (pH = 7.4): 1.0584877
• Log P: 1.0584894
• 摩尔折射率: 78.0617 cm^3
• 极化性: 30.522417 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.99
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5