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

• ChemBase ID: 183464
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C17H19NO6/c1-10-8-16(21)24-14-9-12(5-6-13(10)14)23-11(2)17(22)18-7-3-4-15(19)20/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: LESBZNTXTDCZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239374
• PubChem CID: 3837609

CALCULATED PROPERTIES

• Acid pKa: 3.920478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19374199
• LogD (pH = 7.4): -1.8106699
• Log P: 1.3922212
• Molar Refractivity: 85.1302 cm^3
• Polarizability: 32.908775 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds