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

• ChemBase ID: 82273
• Molecular Formular: C15H19N4O5PS
• Molecular Mass: 398.373921
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(cyclopropylamino)(ethoxy)phosphoryl]sulfanyl}methyl)-3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-({[cyclopropylamino(ethoxy)phosphoryl]sulfanyl}methyl)-3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
• Synonyms: [3-(4-Nitrobenzyl)-1,2,4-oxadiazol-5-ylmethylthio]cyclopropylamido ethylphosphate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 13.662843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9321346
• LogD (pH = 7.4): 2.9321346
• Log P: 2.9321349
• Molar Refractivity: 99.6784 cm^3
• Polarizability: 37.379875 Å^3
• Polar Surface Area: 123.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true