7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 200371
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCCC1)c(cc2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-14-20(15-7-3-4-8-19(15)26-2)21(25)16-9-10-18(24)17(22(16)27-14)13-23-11-5-6-12-23/h3-4,7-10,24H,5-6,11-13H2,1-2H3
• InChIKey: AIBWKMUAMCCHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164256281
• PubChem CID: 6065234

CALCULATED PROPERTIES

• Acid pKa: 5.300459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8976955
• LogD (pH = 7.4): 2.0613537
• Log P: 2.0822737
• Molar Refractivity: 106.0871 cm^3
• Polarizability: 40.231636 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds