2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 196913
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCC(=O)NCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C18H20N2O7/c1-9-10(2)18(25)27-17-11(3)13(5-4-12(9)17)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: BAVSAIBJKXPDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164252823
• PubChem CID: 1749907

CALCULATED PROPERTIES

• Acid pKa: 3.347351
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0363576
• LogD (pH = 7.4): -3.3141713
• Log P: 0.10147166
• Molar Refractivity: 93.3837 cm^3
• Polarizability: 35.95792 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