2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 216608
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1cnccc1)(C)C
• Canonical SMILES: O=C(NCc1cccnc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C19H20N2O5/c1-19(2)8-15(23)18-14(22)6-13(7-16(18)26-19)25-11-17(24)21-10-12-4-3-5-20-9-12/h3-7,9,22H,8,10-11H2,1-2H3,(H,21,24)
• InChIKey: UXLWFIZFCYNTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164272518
• PubChem CID: 8016218

CALCULATED PROPERTIES

• Acid pKa: 9.87628
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5264404
• LogD (pH = 7.4): 1.5965463
• Log P: 1.5989964
• Molar Refractivity: 93.8246 cm^3
• Polarizability: 36.285973 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds