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

• ChemBase ID: 193521
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-2-3-4-12-7-19(26)28-15-8-13(5-6-14(12)15)27-11-17(23)20-9-16(22)21-10-18(24)25/h5-8H,2-4,9-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: LVQAGLKXWGXUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249431
• PubChem CID: 1796156

CALCULATED PROPERTIES

• Acid pKa: 3.3305564
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6276134
• LogD (pH = 7.4): -2.8932548
• Log P: 0.5262058
• Molar Refractivity: 97.7884 cm^3
• Polarizability: 37.85311 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds