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

• ChemBase ID: 200484
• Molecular Formular: C25H26N2O7
• Molecular Mass: 466.48314
• Monoisotopic Mass: 466.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)NCC(=O)NCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O7/c1-14-18-9-10-20(33-16(3)24(31)27-12-21(28)26-13-22(29)30)15(2)23(18)34-25(32)19(14)11-17-7-5-4-6-8-17/h4-10,16H,11-13H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)
• InChIKey: QYJWXTPXHVPSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256394
• PubChem CID: 3840178

CALCULATED PROPERTIES

• Acid pKa: 3.4667547
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.22499587
• LogD (pH = 7.4): -1.1364515
• Log P: 2.2486086
• Molar Refractivity: 122.5736 cm^3
• Polarizability: 47.297108 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