1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 666897
• Molecular Formular: C17H12N4O2
• Molecular Mass: 304.30278
• Monoisotopic Mass: 304.09602564
• SMILES: n1(c(=O)ccc2c1cccc2)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=c1ccc2c(n1Cc1nnc(o1)c1cccnc1)cccc2
• InChI: InChI=1S/C17H12N4O2/c22-16-8-7-12-4-1-2-6-14(12)21(16)11-15-19-20-17(23-15)13-5-3-9-18-10-13/h1-10H,11H2
• InChIKey: XJCOBMCDZRMKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}quinolin-2-one
• Synonyms: 1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0428612
• LogD (pH = 7.4): 1.0473282
• Log P: 1.0473856
• Molar Refractivity: 96.205 cm^3
• Polarizability: 32.080406 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -2.24
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 3