7-hydroxy-5-methoxy-2-phenyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 218459
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(c(=O)cc(o2)c2ccccc2)c(cc(c1CN1CCCC1)O)OC
• Canonical SMILES: COc1cc(O)c(c2c1c(=O)cc(o2)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H21NO4/c1-25-19-11-16(23)15(13-22-9-5-6-10-22)21-20(19)17(24)12-18(26-21)14-7-3-2-4-8-14/h2-4,7-8,11-12,23H,5-6,9-10,13H2,1H3
• InChIKey: RONXOUIVEPUHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-methoxy-2-phenyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-5-methoxy-2-phenyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164274369
• PubChem CID: 16408422

CALCULATED PROPERTIES

• Acid pKa: 5.4192853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3159359
• LogD (pH = 7.4): 1.4944942
• Log P: 1.5329211
• Molar Refractivity: 101.499 cm^3
• Polarizability: 38.390263 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds