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

• ChemBase ID: 194662
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c(CN3CCCC3)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: O=c1oc2c(CN3CCCC3)c(O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C20H19NO3/c22-18-9-8-15-16(14-6-2-1-3-7-14)12-19(23)24-20(15)17(18)13-21-10-4-5-11-21/h1-3,6-9,12,22H,4-5,10-11,13H2
• InChIKey: UEBMBZHTYVOZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250572
• PubChem CID: 5397042

CALCULATED PROPERTIES

• Acid pKa: 6.541421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8721683
• LogD (pH = 7.4): 1.8600786
• Log P: 1.8891637
• Molar Refractivity: 103.1659 cm^3
• Polarizability: 35.890064 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds