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

• ChemBase ID: 206562
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCC(=O)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-2-3-4-12-9-18(23)25-15-10-13(5-6-14(12)15)24-11-16(20)19-8-7-17(21)22/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: HLHNJJRMLDECEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262472
• PubChem CID: 1775970

CALCULATED PROPERTIES

• Acid pKa: 3.6549044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.026137022
• LogD (pH = 7.4): -1.4545808
• Log P: 1.8685018
• Molar Refractivity: 89.6843 cm^3
• Polarizability: 34.738117 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds