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

• ChemBase ID: 196635
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)C
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-4-10-20(25-24(28)29-15-17-8-6-5-7-9-17)23(27)30-18-11-12-19-16(2)13-22(26)31-21(19)14-18/h5-9,11-14,20H,3-4,10,15H2,1-2H3,(H,25,28)
• InChIKey: BLEJYEATDFGXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252545
• PubChem CID: 5158247

CALCULATED PROPERTIES

• Acid pKa: 13.02757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9089203
• LogD (pH = 7.4): 4.9089193
• Log P: 4.9089203
• Molar Refractivity: 114.2226 cm^3
• Polarizability: 44.52105 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds