3-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 195203
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-3-4-12-9-17(23)25-18-11(2)14(6-5-13(12)18)24-10-15(20)19-8-7-16(21)22/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: HJIOBRLLEKSZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164251113
• PubChem CID: 1798881

CALCULATED PROPERTIES

• Acid pKa: 3.6110933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05269908
• LogD (pH = 7.4): -1.4017817
• Log P: 1.9373544
• Molar Refractivity: 90.1245 cm^3
• Polarizability: 34.666397 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