6-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 206092
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C20H25NO7/c1-12-13-8-9-15(26-2)19(27-3)18(13)28-20(25)14(12)11-16(22)21-10-6-4-5-7-17(23)24/h8-9H,4-7,10-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: DIJLDEVMJIMRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164262002
• PubChem CID: 1806748

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.58621395
• LogD (pH = 7.4): -1.1855568
• Log P: 1.5968171
• Molar Refractivity: 100.8404 cm^3
• Polarizability: 39.118435 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds