6-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 201106
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-12-14-8-7-13(25-2)10-16(14)26-19(24)15(12)11-17(21)20-9-5-3-4-6-18(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OFBVYBHRXNZMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164257016
• PubChem CID: 1759048

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7438852
• LogD (pH = 7.4): -1.0278856
• Log P: 1.7544883
• Molar Refractivity: 94.3772 cm^3
• Polarizability: 36.56927 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds