4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 195679
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCCCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H27NO6/c1-17-13-20(24-18(2)15-23(28)32-21(24)14-17)31-22(27)11-7-4-8-12-26-25(29)30-16-19-9-5-3-6-10-19/h3,5-6,9-10,13-15H,4,7-8,11-12,16H2,1-2H3,(H,26,29)
• InChIKey: UOFOTZKKFUAGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164251589
• PubChem CID: 1799138

CALCULATED PROPERTIES

• Acid pKa: 15.191945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.856729
• LogD (pH = 7.4): 4.856729
• Log P: 4.856729
• Molar Refractivity: 119.7003 cm^3
• Polarizability: 46.285355 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds