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

• ChemBase ID: 197793
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCCCNC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H25NO6/c1-17-14-23(27)31-21-15-19(11-12-20(17)21)30-22(26)10-6-3-7-13-25-24(28)29-16-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13,16H2,1H3,(H,25,28)
• InChIKey: MFIHJRXXAWHJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253703
• PubChem CID: 1751902

CALCULATED PROPERTIES

• Acid pKa: 15.220467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3433075
• LogD (pH = 7.4): 4.3433075
• Log P: 4.3433075
• Molar Refractivity: 114.6591 cm^3
• Polarizability: 44.521206 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