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

• ChemBase ID: 207239
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C20H25NO6/c1-4-6-14-11-18(24)27-16-10-12(2)9-15(19(14)16)26-13(3)20(25)21-8-5-7-17(22)23/h9-11,13H,4-8H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: GPPCSJURVVPHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263149
• PubChem CID: 3766647

CALCULATED PROPERTIES

• Acid pKa: 3.9188678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2072655
• LogD (pH = 7.4): -0.40896127
• Log P: 2.79478
• Molar Refractivity: 99.3734 cm^3
• Polarizability: 38.328648 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