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

• ChemBase ID: 434958
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: o1c(nnc1NCc1ccc(N2C(=O)CCC2)cc1)C1CC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H18N4O2/c21-14-2-1-9-20(14)13-7-3-11(4-8-13)10-17-16-19-18-15(22-16)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,17,19)
• InChIKey: UEZUTQYROWSFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.699239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0678223
• LogD (pH = 7.4): 1.06762
• Log P: 1.0678271
• Molar Refractivity: 83.9774 cm^3
• Polarizability: 30.587704 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.44
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5