4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 196253
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C24H25NO6/c1-3-4-10-18-13-21(26)30-19-11-16(2)12-20(23(18)19)31-22(27)14-25-24(28)29-15-17-8-6-5-7-9-17/h5-9,11-13H,3-4,10,14-15H2,1-2H3,(H,25,28)
• InChIKey: JSHXXDADIUILHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164252163
• PubChem CID: 1800419

CALCULATED PROPERTIES

• Acid pKa: 13.051978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.775624
• LogD (pH = 7.4): 4.775623
• Log P: 4.775624
• Molar Refractivity: 114.8469 cm^3
• Polarizability: 44.44752 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