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

• ChemBase ID: 663113
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: S(=O)(=O)(N1C(c2nc(no2)c2ccncc2)CCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCC1c1onc(n1)c1ccncc1)NCc1ccccc1
• InChI: InChI=1S/C18H19N5O3S/c24-27(25,20-13-14-5-2-1-3-6-14)23-12-4-7-16(23)18-21-17(22-26-18)15-8-10-19-11-9-15/h1-3,5-6,8-11,16,20H,4,7,12-13H2
• InChIKey: VPRHPFVNQGTKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.952835
• LogD (pH = 7.4): 1.9530236
• Log P: 1.9533867
• Molar Refractivity: 111.2405 cm^3
• Polarizability: 39.748657 Å^3
• Polar Surface Area: 101.22 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: 1.18
• LOG S: -3.02
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4