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

• ChemBase ID: 201269
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)NCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C19H22N2O7/c1-3-4-12-7-18(25)28-15-8-13(5-6-14(12)15)27-11(2)19(26)21-9-16(22)20-10-17(23)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: QKXJNTODKDYYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257179
• PubChem CID: 3830879

CALCULATED PROPERTIES

• Acid pKa: 3.4512296
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.388108
• LogD (pH = 7.4): -2.7389965
• Log P: 0.65040135
• Molar Refractivity: 97.6813 cm^3
• Polarizability: 37.852962 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