1-phenyl-4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 736666
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)CC(C1)CNc1oc(nn1)CCC)c1ccccc1
• Canonical SMILES: CCCc1nnc(o1)NCC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-2-6-14-18-19-16(22-14)17-10-12-9-15(21)20(11-12)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,17,19)
• InChIKey: ULYZTRSHCJXFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.972442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1703339
• LogD (pH = 7.4): 1.170325
• Log P: 1.1703361
• Molar Refractivity: 85.2917 cm^3
• Polarizability: 31.311958 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.97
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6