2-{2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 199345
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC(=O)NCC(=O)O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-9-12(25-2)4-3-11-10(6-16(24)26-17(9)11)5-13(20)18-7-14(21)19-8-15(22)23/h3-4,6H,5,7-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: QURALKACYKSUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164255255
• PubChem CID: 1755100

CALCULATED PROPERTIES

• Acid pKa: 3.5201888
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6199927
• LogD (pH = 7.4): -4.016996
• Log P: -0.64773524
• Molar Refractivity: 89.2084 cm^3
• Polarizability: 34.135742 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds