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

• ChemBase ID: 200718
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)NCCC(=O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-13-10-17(23)26-18-11(2)15(7-6-14(13)18)25-12(3)19(24)20-9-8-16(21)22/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: OOPGGGUGZOPKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256628
• PubChem CID: 4305378

CALCULATED PROPERTIES

• Acid pKa: 3.7243748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7308617
• LogD (pH = 7.4): -0.78936964
• Log P: 2.5061188
• Molar Refractivity: 94.6184 cm^3
• Polarizability: 36.496758 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