1-benzyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one

• ChemBase ID: 759084
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)CC(Nc2oc(nn2)CCC)C1)Cc1ccccc1
• Canonical SMILES: CCCc1nnc(o1)NC1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-2-6-14-18-19-16(22-14)17-13-9-15(21)20(11-13)10-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,19)
• InChIKey: MJEXMTHFNKJZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.38669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3479979
• LogD (pH = 7.4): 1.3475784
• Log P: 1.3480037
• Molar Refractivity: 85.0327 cm^3
• Polarizability: 31.32127 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: 1.58
• LOG S: -2.74
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6