5-{[3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 607512
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(nc(on1)CC1NC(=O)CC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1noc(n1)CC1CCC(=O)N1)C
• InChI: InChI=1S/C15H17N3O3/c1-9-3-5-12(20-2)11(7-9)15-17-14(21-18-15)8-10-4-6-13(19)16-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,16,19)
• InChIKey: TTYITRHVRBKQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• Synonyms: 5-{[3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0610967
• LogD (pH = 7.4): 2.0610964
• Log P: 2.0610967
• Molar Refractivity: 88.0987 cm^3
• Polarizability: 29.709227 Å^3
• Polar Surface Area: 77.25 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: 0.32
• LOG S: -2.88
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4