2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 205099
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-9-4-12(26-3)17-10(2)11(18(25)27-13(17)5-9)6-14(21)19-7-15(22)20-8-16(23)24/h4-5H,6-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: GQCOMDRQCRLKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164261009
• PubChem CID: 1771903

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1524296
• LogD (pH = 7.4): -3.5969882
• Log P: -0.25218475
• Molar Refractivity: 93.5655 cm^3
• Polarizability: 35.958397 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds