5-(2-methylpropyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 656513
• Molecular Formular: C14H23N3O4S
• Molecular Mass: 329.41512
• Monoisotopic Mass: 329.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C14H23N3O4S/c1-11(2)9-12-10-13(16-21-12)14(18)15-5-8-22(19,20)17-6-3-4-7-17/h10-11H,3-9H2,1-2H3,(H,15,18)
• InChIKey: JGGNQPOJOXFVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methylpropyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55019367
• LogD (pH = 7.4): 0.55018985
• Log P: 0.5501937
• Molar Refractivity: 83.4825 cm^3
• Polarizability: 32.196114 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.27
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6