5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 711464
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H16N4O3/c23-15-9-8-13(11-19-15)18(24)22-10-4-7-14(22)17-20-16(21-25-17)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,19,23)
• InChIKey: LHOSBNQNBBBAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9360925
• LogD (pH = 7.4): 1.9358385
• Log P: 1.9360964
• Molar Refractivity: 102.9132 cm^3
• Polarizability: 34.62542 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.19
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3