4-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 196902
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C18H21NO6/c1-3-12-9-17(22)25-15-10-13(6-7-14(12)15)24-11(2)18(23)19-8-4-5-16(20)21/h6-7,9-11H,3-5,8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: XDDQSNPYOZRUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252812
• PubChem CID: 3428242

CALCULATED PROPERTIES

• Acid pKa: 3.9198143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25018713
• LogD (pH = 7.4): -1.3664519
• Log P: 1.8367898
• Molar Refractivity: 89.7312 cm^3
• Polarizability: 34.73798 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