methyl 2-[7-(carbamoylmethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate

• ChemBase ID: 197939
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C15H15NO6/c1-8-10-4-3-9(21-7-13(16)17)5-12(10)22-15(19)11(8)6-14(18)20-2/h3-5H,6-7H2,1-2H3,(H2,16,17)
• InChIKey: BIZZQHILOOPXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[7-(carbamoylmethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-[7-(carbamoylmethoxy)-4-methyl-2-oxochromen-3-yl]acetate

Database IDs

• PubChem SID: 164253849
• PubChem CID: 907634

CALCULATED PROPERTIES

• Acid pKa: 14.942155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2618951
• LogD (pH = 7.4): 0.26189512
• Log P: 0.2618951
• Molar Refractivity: 75.5932 cm^3
• Polarizability: 29.495083 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds