4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 488942
• Molecular Formular: C15H14N6O3
• Molecular Mass: 326.31006
• Monoisotopic Mass: 326.11273834
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2[nH]c(=O)[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H14N6O3/c22-14(10-8-17-15(23)18-10)21-7-3-5-11(21)13-19-12(20-24-13)9-4-1-2-6-16-9/h1-2,4,6,8,11H,3,5,7H2,(H2,17,18,23)
• InChIKey: VLJTWUQUZMEKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• Synonyms: 4-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.121086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4087696
• LogD (pH = 7.4): 1.4010016
• Log P: 1.40887
• Molar Refractivity: 93.9897 cm^3
• Polarizability: 31.51241 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -4.05
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 3