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

• ChemBase ID: 199826
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)O)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C18H21NO6/c1-3-4-5-12-8-17(22)25-15-9-13(6-7-14(12)15)24-11(2)18(23)19-10-16(20)21/h6-9,11H,3-5,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: PTEFSDJFCNHWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255736
• PubChem CID: 3844058

CALCULATED PROPERTIES

• Acid pKa: 3.1771145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09850769
• LogD (pH = 7.4): -1.2491292
• Log P: 2.2002532
• Molar Refractivity: 89.4788 cm^3
• Polarizability: 34.73797 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