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

• ChemBase ID: 201209
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC(C(=O)O)CCC)C)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2CCC)C
• InChI: InChI=1S/C20H25NO6/c1-4-6-13-10-18(22)27-17-11-14(8-9-15(13)17)26-12(3)19(23)21-16(7-5-2)20(24)25/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: FUZDNNDXMUGHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257119
• PubChem CID: 3362839

CALCULATED PROPERTIES

• Acid pKa: 3.4197729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2228856
• LogD (pH = 7.4): -0.106293626
• Log P: 3.29154
• Molar Refractivity: 98.4967 cm^3
• Polarizability: 38.40091 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