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

• ChemBase ID: 715209
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: n1c(onc1CCNS(=O)(=O)NCc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c22-25(23,19-13-14-7-3-1-4-8-14)18-12-11-16-20-17(24-21-16)15-9-5-2-6-10-15/h1-10,18-19H,11-13H2
• InChIKey: PQMKYXPECJDXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.471004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5925577
• LogD (pH = 7.4): 2.592225
• Log P: 2.592562
• Molar Refractivity: 105.788 cm^3
• Polarizability: 37.674774 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -4.12
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6