6-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 193176
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCCCCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCCCCC(=O)O)C
• InChI: InChI=1S/C21H27NO6/c1-3-7-15-12-20(25)28-18-13-16(9-10-17(15)18)27-14(2)21(26)22-11-6-4-5-8-19(23)24/h9-10,12-14H,3-8,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: GPOSOKOHUKCGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164249086
• PubChem CID: 3375218

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8589277
• LogD (pH = 7.4): 0.14217232
• Log P: 3.1704957
• Molar Refractivity: 103.5342 cm^3
• Polarizability: 40.234177 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds