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

• ChemBase ID: 195451
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-9-4-12(17-10(2)11(3)18(25)27-13(17)5-9)26-8-15(22)19-6-14(21)20-7-16(23)24/h4-5H,6-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: OORNXEUTFWNWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251361
• PubChem CID: 1749010

CALCULATED PROPERTIES

• Acid pKa: 3.3211641
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0612805
• LogD (pH = 7.4): -3.3200674
• Log P: 0.10147166
• Molar Refractivity: 93.3837 cm^3
• Polarizability: 35.95798 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