2-(1-{[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexyl)acetic acid

• ChemBase ID: 216862
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C21H25NO6/c1-13-15-6-5-14(23)9-17(15)28-20(27)16(13)10-18(24)22-12-21(11-19(25)26)7-3-2-4-8-21/h5-6,9,23H,2-4,7-8,10-12H2,1H3,(H,22,24)(H,25,26)
• InChIKey: GHMDLZFWKVUJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexyl)acetic acid
• IUPAC Traditional name: (1-{[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexyl)acetic acid

Database IDs

• PubChem SID: 164272772
• PubChem CID: 8016391

CALCULATED PROPERTIES

• Acid pKa: 4.131216
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.94618833
• LogD (pH = 7.4): -0.90065926
• Log P: 2.3324108
• Molar Refractivity: 101.5634 cm^3
• Polarizability: 39.448185 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds