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

• ChemBase ID: 596577
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H18N2O2/c1-2-21-16-8-4-3-6-13(16)9-11-19-12-15-14(17(19)20)7-5-10-18-15/h3-8,10H,2,9,11-12H2,1H3
• InChIKey: DXCJUZRUPHIISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985044
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0979471
• LogD (pH = 7.4): 2.0985284
• Log P: 2.098536
• Molar Refractivity: 81.3847 cm^3
• Polarizability: 31.005785 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: 2.37
• LOG S: -3.28
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5