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

• ChemBase ID: 201905
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(=O)c2c(c(CN3CCCC3)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C21H21NO4/c1-25-15-6-4-14(5-7-15)18-13-26-21-16(20(18)24)8-9-19(23)17(21)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3
• InChIKey: UHEGDGAKBITWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257815
• PubChem CID: 5530172

CALCULATED PROPERTIES

• Acid pKa: 5.3143806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6875991
• LogD (pH = 7.4): 1.8611706
• Log P: 1.8792334
• Molar Refractivity: 100.268 cm^3
• Polarizability: 38.38797 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