1-(2-ethyl-6-methylphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 760743
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: N1(C(=O)CC(c2nc(no2)c2nnccc2)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C19H19N5O2/c1-3-13-7-4-6-12(2)17(13)24-11-14(10-16(24)25)19-21-18(23-26-19)15-8-5-9-20-22-15/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: ALEBEKLXGVCNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-6-methylphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-ethyl-6-methylphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• Synonyms: 1-(2-ethyl-6-methylphenyl)-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.492691
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7150724
• LogD (pH = 7.4): 2.715074
• Log P: 2.715074
• Molar Refractivity: 108.9181 cm^3
• Polarizability: 36.758327 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.7
• LOG S: -4.05
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4