N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 424858
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C16H18N4O3/c21-14(17-6-8-19-10-11-23-16(19)22)12-20-9-7-18-15(20)13-4-2-1-3-5-13/h1-5,7,9H,6,8,10-12H2,(H,17,21)
• InChIKey: LUNVTDCQPBSQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.226915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12885563
• LogD (pH = 7.4): 0.6725576
• Log P: 0.69124395
• 摩尔折射率: 93.7595 cm^3
• 极化性: 32.6947 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6