3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 199014
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)c2c(c(CN3CCCC3)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO5/c1-26-19-8-5-14(11-20(19)27-2)17-13-28-22-15(21(17)25)6-7-18(24)16(22)12-23-9-3-4-10-23/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3
• InChIKey: TZXDLAGDEKDERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164254924
• PubChem CID: 6053021

CALCULATED PROPERTIES

• Acid pKa: 5.3139963
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5300883
• LogD (pH = 7.4): 1.7035089
• Log P: 1.7215785
• Molar Refractivity: 106.7312 cm^3
• Polarizability: 40.911587 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds