7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 227447
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c(CN3CC(CC3)c3ccccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(CN1CCC(C1)c1ccccc1)c(cc2)O
• InChI: InChI=1S/C21H21NO3/c1-14-11-20(24)25-21-17(14)7-8-19(23)18(21)13-22-10-9-16(12-22)15-5-3-2-4-6-15/h2-8,11,16,23H,9-10,12-13H2,1H3
• InChIKey: YAOFZBMTCQLESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164283357
• PubChem CID: 71754577

CALCULATED PROPERTIES

• Acid pKa: 6.6235538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1369205
• LogD (pH = 7.4): 2.1836402
• Log P: 2.230337
• Molar Refractivity: 98.4618 cm^3
• Polarizability: 37.664227 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds