5-hydroxy-4,7-dimethyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 208106
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN1CCCC1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2O)CN1CCCC1)C
• InChI: InChI=1S/C16H19NO3/c1-10-7-13-15(11(2)8-14(18)20-13)16(19)12(10)9-17-5-3-4-6-17/h7-8,19H,3-6,9H2,1-2H3
• InChIKey: ZLKLDTYJRRJRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4,7-dimethyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-4,7-dimethyl-6-(pyrrolidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164264016
• PubChem CID: 5577765

CALCULATED PROPERTIES

• Acid pKa: 6.5424576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23104414
• LogD (pH = 7.4): 1.2203836
• Log P: 1.2569098
• Molar Refractivity: 78.9364 cm^3
• Polarizability: 29.909119 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds