2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 197003
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)NCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)NCC(=O)O)cc(c2)C
• InChI: InChI=1S/C18H20N2O7/c1-3-11-6-17(25)27-13-5-10(2)4-12(18(11)13)26-9-15(22)19-7-14(21)20-8-16(23)24/h4-6H,3,7-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: GCZJZWBLNHVJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164252913
• PubChem CID: 1750120

CALCULATED PROPERTIES

• Acid pKa: 3.321535
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0119095
• LogD (pH = 7.4): -3.2709675
• Log P: 0.15048984
• Molar Refractivity: 93.6276 cm^3
• Polarizability: 35.958096 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