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

• ChemBase ID: 198207
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-2-3-9-17-12-21(25)30-20-13-18(10-11-19(17)20)29-22(26)14-24-23(27)28-15-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14-15H2,1H3,(H,24,27)
• InChIKey: WJVXVHCZOCYUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254117
• PubChem CID: 1752702

CALCULATED PROPERTIES

• Acid pKa: 12.84744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2622023
• LogD (pH = 7.4): 4.262201
• Log P: 4.2622023
• Molar Refractivity: 109.8057 cm^3
• Polarizability: 42.683853 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