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

• ChemBase ID: 188585
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-2-10-5-17(24)26-13-6-11(3-4-12(10)13)25-9-15(21)18-7-14(20)19-8-16(22)23/h3-6H,2,7-9H2,1H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: AQPOBTITDHZFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244495
• PubChem CID: 1781242

CALCULATED PROPERTIES

• Acid pKa: 3.3305938
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.516715
• LogD (pH = 7.4): -3.7823837
• Log P: -0.36293155
• Molar Refractivity: 88.5864 cm^3
• Polarizability: 34.20565 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds