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

• ChemBase ID: 205608
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C18H21NO6/c1-3-4-12-9-17(22)25-15-10-13(5-6-14(12)15)24-11(2)18(23)19-8-7-16(20)21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: NNEWSXXUTMUZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261518
• PubChem CID: 4271754

CALCULATED PROPERTIES

• Acid pKa: 3.772407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2638476
• LogD (pH = 7.4): -1.2821399
• Log P: 1.9926974
• Molar Refractivity: 89.5772 cm^3
• Polarizability: 34.73797 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds