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

• ChemBase ID: 189227
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)NCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C18H20N2O7/c1-3-11-6-17(24)27-14-7-12(4-5-13(11)14)26-10(2)18(25)20-8-15(21)19-9-16(22)23/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: YRDPMULDSPSFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245137
• PubChem CID: 3317845

CALCULATED PROPERTIES

• Acid pKa: 3.4512637
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8326441
• LogD (pH = 7.4): -3.1835558
• Log P: 0.20583269
• Molar Refractivity: 93.0803 cm^3
• Polarizability: 36.028297 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