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

• ChemBase ID: 198823
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCCC(=O)O)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C20H25NO6/c1-3-4-6-14-11-19(24)27-17-12-15(8-9-16(14)17)26-13(2)20(25)21-10-5-7-18(22)23/h8-9,11-13H,3-7,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZZYQVDPDIJIGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254733
• PubChem CID: 3835937

CALCULATED PROPERTIES

• Acid pKa: 3.9197521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1392646
• LogD (pH = 7.4): -0.47734737
• Log P: 2.725927
• Molar Refractivity: 98.9332 cm^3
• Polarizability: 38.40091 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds