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

• ChemBase ID: 555650
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1C(c2noc(c2)C(C)C)CCC1)NCc1ccccc1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H23N3O3S/c1-13(2)17-11-15(19-23-17)16-9-6-10-20(16)24(21,22)18-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,16,18H,6,9-10,12H2,1-2H3
• InChIKey: PQVIBWPIDGPKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.549015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2794938
• LogD (pH = 7.4): 2.279225
• Log P: 2.279498
• Molar Refractivity: 93.1083 cm^3
• Polarizability: 36.678635 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.1
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4