3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 195717
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H25NO6/c1-15-12-19(22-16(2)17(3)23(27)31-20(22)13-15)30-21(26)10-7-11-25-24(28)29-14-18-8-5-4-6-9-18/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,25,28)
• InChIKey: ULQSJZCOGIJGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164251627
• PubChem CID: 1799220

CALCULATED PROPERTIES

• Acid pKa: 15.158236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.363142
• LogD (pH = 7.4): 4.363142
• Log P: 4.363142
• Molar Refractivity: 114.8554 cm^3
• Polarizability: 44.447544 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds