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

• ChemBase ID: 183017
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCC(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)CCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C22H21NO6/c1-14(22(27)23-11-5-8-20(24)25)28-16-9-10-17-18(15-6-3-2-4-7-15)13-21(26)29-19(17)12-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: MXAWMZLGGCGBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238927
• PubChem CID: 42648520

CALCULATED PROPERTIES

• Acid pKa: 3.9134247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.933267
• LogD (pH = 7.4): -0.6805786
• Log P: 2.5260253
• Molar Refractivity: 114.4009 cm^3
• Polarizability: 40.6003 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Solv.with 0,3 BuOH
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds