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

• ChemBase ID: 200370
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCC(=O)O)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C19H23NO6/c1-3-4-5-13-10-18(23)26-16-11-14(6-7-15(13)16)25-12(2)19(24)20-9-8-17(21)22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: UMYSCSFQFDECSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256280
• PubChem CID: 3747003

CALCULATED PROPERTIES

• Acid pKa: 3.7724025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7084118
• LogD (pH = 7.4): -0.8375733
• Log P: 2.437266
• Molar Refractivity: 94.1782 cm^3
• Polarizability: 36.56879 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