3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 212681
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(CN3CCCC3)c(ccc2c1)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(c(c2oc1=O)CN1CCCC1)O)OC
• InChI: InChI=1S/C22H23NO5/c1-26-15-6-8-20(27-2)16(12-15)17-11-14-5-7-19(24)18(21(14)28-22(17)25)13-23-9-3-4-10-23/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3
• InChIKey: SWCNRZPDEOAADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164268591
• PubChem CID: 6235898

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.74407077
• LogD (pH = 7.4): 1.769025
• Log P: 1.8045461
• Molar Refractivity: 106.9917 cm^3
• Polarizability: 40.999184 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.592624
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds