2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 203998
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)CC)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-5-12(17(21)22)19-15(20)8-11-10(3)16-13(24-4)6-9(2)7-14(16)25-18(11)23/h6-7,12H,5,8H2,1-4H3,(H,19,20)(H,21,22)
• InChIKey: JMJZMJKLHZDUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164259908
• PubChem CID: 5180193

CALCULATED PROPERTIES

• Acid pKa: 3.2240589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31028095
• LogD (pH = 7.4): -1.4967289
• Log P: 1.9443852
• Molar Refractivity: 89.7799 cm^3
• Polarizability: 34.666782 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds