2-oxo-4-propyl-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206935
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-2-6-22-15-26(30)35-25-16-23(13-14-24(22)25)34-27(31)21-11-9-19(10-12-21)17-29-28(32)33-18-20-7-4-3-5-8-20/h3-5,7-8,13-16,19,21H,2,6,9-12,17-18H2,1H3,(H,29,32)/t19-,21?
• InChIKey: ACJMMBHGESVSOW-JZEGNIGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262845
• PubChem CID: 3325573

CALCULATED PROPERTIES

• Acid pKa: 15.083674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.676678
• LogD (pH = 7.4): 5.676678
• Log P: 5.676678
• Molar Refractivity: 131.105 cm^3
• Polarizability: 51.150497 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds