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

• ChemBase ID: 193437
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-2-3-11-6-18(25)27-14-7-12(4-5-13(11)14)26-10-16(22)19-8-15(21)20-9-17(23)24/h4-7H,2-3,8-10H2,1H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: AIBHTRVWMBKMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249347
• PubChem CID: 1796032

CALCULATED PROPERTIES

• Acid pKa: 3.3305578
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0721807
• LogD (pH = 7.4): -3.3378232
• Log P: 0.081637114
• Molar Refractivity: 93.1874 cm^3
• Polarizability: 36.028435 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds