4-butyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 198098
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CCCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31NO6/c1-3-5-12-20-16-25(29)34-24-17-21(14-15-22(20)24)33-26(30)23(13-6-4-2)28-27(31)32-18-19-10-8-7-9-11-19/h7-11,14-17,23H,3-6,12-13,18H2,1-2H3,(H,28,31)
• InChIKey: GKZLTABCEXZHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-butyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164254008
• PubChem CID: 5132887

CALCULATED PROPERTIES

• Acid pKa: 12.969106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.242626
• LogD (pH = 7.4): 6.242625
• Log P: 6.242626
• Molar Refractivity: 128.0256 cm^3
• Polarizability: 50.03594 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds