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

• ChemBase ID: 205469
• Molecular Formular: C18H21NO7
• Molecular Mass: 363.36184
• Monoisotopic Mass: 363.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO7/c1-10-12(9-15(20)19-6-4-5-16(21)22)18(23)26-14-8-11(24-2)7-13(25-3)17(10)14/h7-8H,4-6,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: MFXSGSHCAQKMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261379
• PubChem CID: 1773391

CALCULATED PROPERTIES

• Acid pKa: 3.8125913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.98235756
• LogD (pH = 7.4): -2.548876
• Log P: 0.7076798
• Molar Refractivity: 91.6384 cm^3
• Polarizability: 35.46073 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds