2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 199242
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C21H27NO6/c1-5-6-7-16(20(24)25)22-18(23)11-9-15-12(2)14-8-10-17(27-4)13(3)19(14)28-21(15)26/h8,10,16H,5-7,9,11H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: GKYPVQQLJOWVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164255152
• PubChem CID: 3312588

CALCULATED PROPERTIES

• Acid pKa: 3.6770208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4570609
• LogD (pH = 7.4): -0.03650417
• Log P: 3.2780912
• Molar Refractivity: 103.5829 cm^3
• Polarizability: 40.162132 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