3-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 197309
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-2-3-11-8-17(22)24-14-9-12(4-5-13(11)14)23-10-15(19)18-7-6-16(20)21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: GMZAKHPJDXGOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164253219
• PubChem CID: 1750865

CALCULATED PROPERTIES

• Acid pKa: 3.6549094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41842696
• LogD (pH = 7.4): -1.8991476
• Log P: 1.4239331
• Molar Refractivity: 85.0833 cm^3
• Polarizability: 32.90877 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds