4-(3-benzyl-1,2,4-oxadiazol-5-yl)benzene-1-sulfonamide

• ChemBase ID: 709129
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: S(=O)(=O)(c1ccc(c2nc(no2)Cc2ccccc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H13N3O3S/c16-22(19,20)13-8-6-12(7-9-13)15-17-14(18-21-15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,19,20)
• InChIKey: SMGAMVMWCVPKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1,2,4-oxadiazol-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-benzyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
• Synonyms: 4-(3-benzyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.776107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8334537
• LogD (pH = 7.4): 2.831809
• Log P: 2.8334746
• Molar Refractivity: 93.2799 cm^3
• Polarizability: 32.358353 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -3.04
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 4