(benzylsulfamoyl)({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase ID: 535700
• Molecular Formular: C13H18N4O4S
• Molecular Mass: 326.37142
• Monoisotopic Mass: 326.10487608
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H18N4O4S/c1-20-10-12-16-13(21-17-12)7-8-14-22(18,19)15-9-11-5-3-2-4-6-11/h2-6,14-15H,7-10H2,1H3
• InChIKey: YPUIZSWYOZVEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC Traditional name: (benzylsulfamoyl)({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• Synonyms: N-benzyl-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8341055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51963425
• LogD (pH = 7.4): 0.5181948
• Log P: 0.5196526
• Molar Refractivity: 81.5805 cm^3
• Polarizability: 31.785002 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.19
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7