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

• ChemBase ID: 192036
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-3-4-11-7-16(21)24-14-8-12(5-6-13(11)14)23-10(2)17(22)18-9-15(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: QMDDKAOEIYXBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247946
• PubChem CID: 3746489

CALCULATED PROPERTIES

• Acid pKa: 3.1771193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.543072
• LogD (pH = 7.4): -1.693697
• Log P: 1.7556846
• Molar Refractivity: 84.8778 cm^3
• Polarizability: 32.90862 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