3-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 191951
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCC(=O)O)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-3-4-12-9-17(23)25-14-8-11(2)7-13(18(12)14)24-10-15(20)19-6-5-16(21)22/h7-9H,3-6,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: YZKIGZIQLHMZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164247861
• PubChem CID: 1769843

CALCULATED PROPERTIES

• Acid pKa: 3.631164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.072069
• LogD (pH = 7.4): -1.3945545
• Log P: 1.9373544
• Molar Refractivity: 90.1245 cm^3
• Polarizability: 34.666462 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