1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 698775
• Molecular Formular: C21H20FN5O2
• Molecular Mass: 393.4142032
• Monoisotopic Mass: 393.16010313
• SMILES: c1(nc(C2CN(C(=O)C2)c2cc(F)ccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1cccc(c1)N1CC(CC1=O)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H20FN5O2/c1-12-19(17-5-6-23-9-14(17)10-24-12)20-25-21(29-26-20)13-7-18(28)27(11-13)16-4-2-3-15(22)8-16/h2-4,8,10,13,23H,5-7,9,11H2,1H3
• InChIKey: ZGUKWIYQSAXMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• Synonyms: 1-(3-fluorophenyl)-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.490976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1589617
• LogD (pH = 7.4): 0.40139154
• Log P: 1.9473385
• Molar Refractivity: 116.1089 cm^3
• Polarizability: 39.94273 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -3.27
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3