5-({[(cyclopropylamino)(ethoxy)phosphoryl]sulfanyl}methyl)-3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 82273
• 分子式: C15H19N4O5PS
• 平均质量: 398.373921
• 单一同位素质量: 398.08137736
• SMILES: n1c(onc1Cc1ccc(cc1)[N+](=O)[O-])CSP(=O)(NC1CC1)OCC
• Canonical SMILES: CCOP(=O)(NC1CC1)SCc1onc(n1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H19N4O5PS/c1-2-23-25(22,18-12-5-6-12)26-10-15-16-14(17-24-15)9-11-3-7-13(8-4-11)19(20)21/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,18,22)
• InChIKey: DEKTWCXVJWGFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(cyclopropylamino)(ethoxy)phosphoryl]sulfanyl}methyl)-3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-({[cyclopropylamino(ethoxy)phosphoryl]sulfanyl}methyl)-3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
• 别名: [3-(4-Nitrobenzyl)-1,2,4-oxadiazol-5-ylmethylthio]cyclopropylamido ethylphosphate

登记号

• MDL号: MFCD01570475
• PubChem SID: 162069392
• PubChem CID: 2778309

理论计算性质

• Acid pKa: 13.662843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9321346
• LogD (pH = 7.4): 2.9321346
• Log P: 2.9321349
• 摩尔折射率: 99.6784 cm^3
• 极化性: 37.379875 Å^3
• 极化表面积: 123.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true