4-{[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 199420
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-16-8-7-15(27-2)9-18(16)28-21(26)17(12)10-19(23)22-11-13-3-5-14(6-4-13)20(24)25/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-
• InChIKey: QNLUSZOWHYRJRU-XPIONCDUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255330
• PubChem CID: 1755359

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1303802
• LogD (pH = 7.4): -0.63520294
• Log P: 2.1987216
• Molar Refractivity: 101.6211 cm^3
• Polarizability: 39.51741 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