1-ethyl-4-[({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrrolidin-2-one

• ChemBase ID: 664761
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: n1c(noc1c1cnc(NCC2CN(C(=O)C2)CC)cc1)c1c(F)cccc1
• Canonical SMILES: CCN1CC(CC1=O)CNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c1-2-26-12-13(9-18(26)27)10-22-17-8-7-14(11-23-17)20-24-19(25-28-20)15-5-3-4-6-16(15)21/h3-8,11,13H,2,9-10,12H2,1H3,(H,22,23)
• InChIKey: ZBGCGPWZTKLNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-[({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrrolidin-2-one
• Synonyms: 1-ethyl-4-[({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7296343
• LogD (pH = 7.4): 2.851071
• Log P: 2.852874
• Molar Refractivity: 125.697 cm^3
• Polarizability: 39.288776 Å^3
• Polar Surface Area: 84.15 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: 3.0
• LOG S: -4.41
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5