6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 545154
• Molecular Formular: C16H11ClN4O2
• Molecular Mass: 326.73714
• Monoisotopic Mass: 326.05705329
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(no1)c1c(Cl)cccc1
• Canonical SMILES: O=C1N(Cc2onc(n2)c2ccccc2Cl)Cc2c1cccn2
• InChI: InChI=1S/C16H11ClN4O2/c17-12-6-2-1-4-10(12)15-19-14(23-20-15)9-21-8-13-11(16(21)22)5-3-7-18-13/h1-7H,8-9H2
• InChIKey: RAOXEWSYCHTKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954795
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5365818
• LogD (pH = 7.4): 2.5371609
• Log P: 2.5371685
• Molar Refractivity: 95.5769 cm^3
• Polarizability: 32.124718 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: 1.51
• LOG S: -2.87
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3