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

• ChemBase ID: 227019
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1ccncc1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1ccncc1
• InChI: InChI=1S/C20H22N2O5/c1-20(2)11-16(24)19-15(23)9-14(10-17(19)27-20)26-12-18(25)22-8-5-13-3-6-21-7-4-13/h3-4,6-7,9-10,23H,5,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: FGGULHNJQDUXQJ-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-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164282929
• PubChem CID: 71754160

CALCULATED PROPERTIES

• Acid pKa: 9.876402
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7713444
• LogD (pH = 7.4): 1.8844854
• Log P: 1.8876576
• Molar Refractivity: 98.5796 cm^3
• Polarizability: 38.121693 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds