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

• ChemBase ID: 206388
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-10-7-13(24-3)17-11(2)12(18(23)25-14(17)8-10)9-15(20)19-6-4-5-16(21)22/h7-8H,4-6,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: BVTSXPZENLCAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262298
• PubChem CID: 1807604

CALCULATED PROPERTIES

• Acid pKa: 3.809505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31424537
• LogD (pH = 7.4): -1.8792202
• Log P: 1.3787724
• Molar Refractivity: 90.2164 cm^3
• Polarizability: 34.666782 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