2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 195134
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-3-4-12-7-18(26)28-19-11(2)14(6-5-13(12)19)27-10-16(23)20-8-15(22)21-9-17(24)25/h5-7H,3-4,8-10H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: HSQBZWPTTASABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164251044
• PubChem CID: 1798772

CALCULATED PROPERTIES

• Acid pKa: 3.3476734
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5424637
• LogD (pH = 7.4): -2.8205101
• Log P: 0.5950585
• Molar Refractivity: 98.2286 cm^3
• Polarizability: 37.782352 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds