2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 202189
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-13-16-9-8-15(28-2)12-18(16)29-22(27)17(13)10-11-19(24)23-20(21(25)26)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: UUZCDECNMLERSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: [3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164258099
• PubChem CID: 4318013

CALCULATED PROPERTIES

• Acid pKa: 3.4534216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6842564
• LogD (pH = 7.4): -0.6681103
• Log P: 2.7206752
• Molar Refractivity: 104.6797 cm^3
• Polarizability: 40.605434 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