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

• ChemBase ID: 205801
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-2-20-14-25(29)34-24-15-22(12-13-23(20)24)33-26(30)21-10-8-18(9-11-21)16-28-27(31)32-17-19-6-4-3-5-7-19/h3-7,12-15,18,21H,2,8-11,16-17H2,1H3,(H,28,31)/t18-,21?
• InChIKey: QFMXHRPHCKNYAS-OHFQDHGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261711
• PubChem CID: 4529011

CALCULATED PROPERTIES

• Acid pKa: 15.083752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2321095
• LogD (pH = 7.4): 5.2321095
• Log P: 5.2321095
• Molar Refractivity: 126.504 cm^3
• Polarizability: 49.31179 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds