6-[3-(furan-2-yl)-3-phenylpropyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 482394
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: C1(=O)N(Cc2c1cccn2)CCC(c1occc1)c1ccccc1
• Canonical SMILES: O=C1N(CCC(c2ccco2)c2ccccc2)Cc2c1cccn2
• InChI: InChI=1S/C20H18N2O2/c23-20-17-8-4-11-21-18(17)14-22(20)12-10-16(19-9-5-13-24-19)15-6-2-1-3-7-15/h1-9,11,13,16H,10,12,14H2
• InChIKey: ULGKBLHCZZTALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.746495
• LogD (pH = 7.4): 2.7470765
• Log P: 2.747084
• Molar Refractivity: 91.8854 cm^3
• Polarizability: 34.944862 Å^3
• Polar Surface Area: 46.34 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: 2.91
• LOG S: -4.01
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5