3-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 184318
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCC(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H19NO6/c1-13(21(26)22-10-9-19(23)24)27-15-7-8-16-17(14-5-3-2-4-6-14)12-20(25)28-18(16)11-15/h2-8,11-13H,9-10H2,1H3,(H,22,26)(H,23,24)
• InChIKey: HOBOFBGGTHPEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164240228
• PubChem CID: 3849401

CALCULATED PROPERTIES

• Acid pKa: 3.7578282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4944294
• LogD (pH = 7.4): -1.0438789
• Log P: 2.237364
• Molar Refractivity: 109.6459 cm^3
• Polarizability: 38.765713 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds