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

• ChemBase ID: 207547
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C19H23NO6/c1-3-5-13-10-18(23)26-16-11-14(7-8-15(13)16)25-12(2)19(24)20-9-4-6-17(21)22/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: BYRZUFLAIAGTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263457
• PubChem CID: 5106328

CALCULATED PROPERTIES

• Acid pKa: 3.9197545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69469815
• LogD (pH = 7.4): -0.9219148
• Log P: 2.2813585
• Molar Refractivity: 94.3322 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