4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 690619
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)onc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-13-5-4-6-14(9-13)18-21-19(25-22-18)15-10-17(24)23(11-15)12-16-7-2-3-8-20-16/h2-9,15H,10-12H2,1H3
• InChIKey: FVSIWGDDUHGIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7591207
• LogD (pH = 7.4): 2.7766812
• Log P: 2.77691
• Molar Refractivity: 104.0974 cm^3
• Polarizability: 35.85834 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -1.04
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4