4-methyl-5-(quinolin-2-ylmethyl)-2,5-dihydrofuran-2-one

• ChemBase ID: 181053
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C1(=O)OC(C(=C1)C)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C1C=C(C(O1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C15H13NO2/c1-10-8-15(17)18-14(10)9-12-7-6-11-4-2-3-5-13(11)16-12/h2-8,14H,9H2,1H3
• InChIKey: TUHWOPISQPWMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(quinolin-2-ylmethyl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-methyl-5-(quinolin-2-ylmethyl)-5H-furan-2-one

Database IDs

• PubChem SID: 164236963
• PubChem CID: 3715199

CALCULATED PROPERTIES

• Acid pKa: 7.0999093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.987429
• LogD (pH = 7.4): 2.5316238
• Log P: 3.0403564
• Molar Refractivity: 67.9107 cm^3
• Polarizability: 27.809298 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds