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

• ChemBase ID: 197265
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCCC1)O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(CN3CCCC3)c(O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C22H23NO3/c1-15-17-9-10-20(24)19(14-23-11-5-6-12-23)21(17)26-22(25)18(15)13-16-7-3-2-4-8-16/h2-4,7-10,24H,5-6,11-14H2,1H3
• InChIKey: VZEJWHDAGMTCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253175
• PubChem CID: 5417107

CALCULATED PROPERTIES

• Acid pKa: 6.5934935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6682036
• LogD (pH = 7.4): 2.6937225
• Log P: 2.7279215
• Molar Refractivity: 102.9483 cm^3
• Polarizability: 39.585716 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds