N-benzyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 782384
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1C(c2nc(no2)C(C)C)CCC1)NCc1ccccc1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H22N4O3S/c1-12(2)15-18-16(23-19-15)14-9-6-10-20(14)24(21,22)17-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3
• InChIKey: BNMIGUHZTLIAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-sulfonamide
• Synonyms: N-benzyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.449509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.529441
• LogD (pH = 7.4): 2.5290916
• Log P: 2.5294456
• Molar Refractivity: 91.8121 cm^3
• Polarizability: 35.829796 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.45
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4