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

• ChemBase ID: 218548
• Molecular Formular: C21H23N3O6
• Molecular Mass: 413.42382
• Monoisotopic Mass: 413.15868547
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCNC(=O)c1ccncc1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C21H23N3O6/c1-21(2)11-16(26)19-15(25)9-14(10-17(19)30-21)29-12-18(27)23-7-8-24-20(28)13-3-5-22-6-4-13/h3-6,9-10,25H,7-8,11-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: YOBDCWXPWCNWKV-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-ylformamido)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

Database IDs

• PubChem SID: 164274458
• PubChem CID: 16408506

CALCULATED PROPERTIES

• Acid pKa: 9.876368
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7473916
• LogD (pH = 7.4): 0.7490846
• Log P: 0.7505605
• Molar Refractivity: 107.2761 cm^3
• Polarizability: 41.015835 Å^3
• Polar Surface Area: 126.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds