6-{[2-(butan-2-yloxy)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 493601
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1CN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C18H20N2O2/c1-3-13(2)22-17-9-5-4-7-14(17)11-20-12-16-15(18(20)21)8-6-10-19-16/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: UELHIKIDZVXTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(butan-2-yloxy)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-{[2-(sec-butoxy)phenyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-(2-sec-butoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968278
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7483869
• LogD (pH = 7.4): 2.7489648
• Log P: 2.7489722
• Molar Refractivity: 85.5725 cm^3
• Polarizability: 32.845554 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -3.82
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5