3-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 195926
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NCCC(=O)O)C
• Canonical SMILES: CC(C(=O)NCCC(=O)O)Oc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C18H21NO6/c1-4-12-9-16(22)25-17-10(2)14(6-5-13(12)17)24-11(3)18(23)19-8-7-15(20)21/h5-6,9,11H,4,7-8H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: FOIUZAWYZFWVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164251836
• PubChem CID: 3632379

CALCULATED PROPERTIES

• Acid pKa: 3.7244904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28640473
• LogD (pH = 7.4): -1.2338902
• Log P: 2.0615501
• Molar Refractivity: 90.0174 cm^3
• Polarizability: 34.666267 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds