6-[(2,3-dimethoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 707469
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H16N2O3/c1-20-14-7-3-5-11(15(14)21-2)9-18-10-13-12(16(18)19)6-4-8-17-13/h3-8H,9-10H2,1-2H3
• InChIKey: ROZVSGKZBUUMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,3-dimethoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(2,3-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-(2,3-dimethoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968272
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2948102
• LogD (pH = 7.4): 1.2953881
• Log P: 1.2953956
• Molar Refractivity: 78.3443 cm^3
• Polarizability: 29.850475 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.34
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4