4-{[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 202009
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-17(27-2)8-7-16-15(10-19(24)28-20(12)16)9-18(23)22-11-13-3-5-14(6-4-13)21(25)26/h7-8,10,13-14H,3-6,9,11H2,1-2H3,(H,22,23)(H,25,26)/t13?,14-
• InChIKey: QBTUAXVTKIGPIW-XPIONCDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164257919
• PubChem CID: 1762802

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.248251
• LogD (pH = 7.4): -0.517332
• Log P: 2.3165925
• Molar Refractivity: 102.3052 cm^3
• Polarizability: 39.44492 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds