4-butyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 196578
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-2-3-9-18-14-23(27)31-21-15-19(10-11-20(18)21)30-22(26)12-13-25-24(28)29-16-17-7-5-4-6-8-17/h4-8,10-11,14-15H,2-3,9,12-13,16H2,1H3,(H,25,28)
• InChIKey: FIIQZWAQVXCJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-butyl-2-oxochromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164252488
• PubChem CID: 1801234

CALCULATED PROPERTIES

• Acid pKa: 14.395142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.499215
• LogD (pH = 7.4): 4.499215
• Log P: 4.499215
• Molar Refractivity: 114.5051 cm^3
• Polarizability: 44.521038 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