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

• ChemBase ID: 223194
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(=O)oc2c(CN3CCCC3)c(ccc2cc1c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(c(c2oc1=O)CN1CCCC1)O
• InChI: InChI=1S/C21H21NO4/c1-25-16-7-4-14(5-8-16)17-12-15-6-9-19(23)18(20(15)26-21(17)24)13-22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3
• InChIKey: LVYSYSPHTNXRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279104
• PubChem CID: 5457315

CALCULATED PROPERTIES

• Acid pKa: 6.5983453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89691836
• LogD (pH = 7.4): 1.925954
• Log P: 1.962048
• Molar Refractivity: 100.5285 cm^3
• Polarizability: 38.476467 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