2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}acetic acid

• ChemBase ID: 201853
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)NCC(=O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-12-8-16(22)25-17-10(2)14(7-6-13(12)17)24-11(3)18(23)19-9-15(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: NMSIOKJAAOZBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257763
• PubChem CID: 5199626

CALCULATED PROPERTIES

• Acid pKa: 3.3338392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.118410595
• LogD (pH = 7.4): -1.1496049
• Log P: 2.269106
• Molar Refractivity: 89.919 cm^3
• Polarizability: 34.666256 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds