4-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 206499
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCCC(=O)O)cc(c2)C
• InChI: InChI=1S/C19H23NO6/c1-3-5-13-10-18(24)26-15-9-12(2)8-14(19(13)15)25-11-16(21)20-7-4-6-17(22)23/h8-10H,3-7,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: GKEUBBOCYMKRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164262409
• PubChem CID: 1775756

CALCULATED PROPERTIES

• Acid pKa: 3.8009639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52475095
• LogD (pH = 7.4): -1.0359241
• Log P: 2.2260156
• Molar Refractivity: 94.8795 cm^3
• Polarizability: 36.496967 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds