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

• ChemBase ID: 674082
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C1N(Cc2noc(n2)Cc2cccs2)Cc2c1cccn2
• InChI: InChI=1S/C15H12N4O2S/c20-15-11-4-1-5-16-12(11)8-19(15)9-13-17-14(21-18-13)7-10-3-2-6-22-10/h1-6H,7-9H2
• InChIKey: KZOGXUXOMDGXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956625
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8462684
• LogD (pH = 7.4): 1.846848
• Log P: 1.8468555
• Molar Refractivity: 81.5972 cm^3
• Polarizability: 30.012428 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: 0.66
• LOG S: -2.04
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4