N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 597199
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c(noc1CCC(=O)NCCN1C(=O)OCC1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C16H18N4O4/c21-13(17-8-9-20-10-11-23-16(20)22)6-7-14-18-15(19-24-14)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,21)
• InChIKey: FYRYRPMCSFGKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.11534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.343613
• LogD (pH = 7.4): 1.343613
• Log P: 1.3436131
• 摩尔折射率: 96.083 cm^3
• 极化性: 32.893513 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.48
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7