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

• ChemBase ID: 195429
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(CN3CCCC3)c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C21H21NO4/c1-25-15-6-4-14(5-7-15)17-12-20(24)26-21-16(17)8-9-19(23)18(21)13-22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3
• InChIKey: RMFSTFZQJFZOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251339
• PubChem CID: 5882082

CALCULATED PROPERTIES

• Acid pKa: 6.5454125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7103949
• LogD (pH = 7.4): 1.701235
• Log P: 1.7309555
• Molar Refractivity: 109.6291 cm^3
• Polarizability: 38.40281 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