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

• ChemBase ID: 196786
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CC)C)C
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-5-18(25-24(28)29-13-17-9-7-6-8-10-17)23(27)31-20-12-14(2)11-19-21(20)15(3)16(4)22(26)30-19/h6-12,18H,5,13H2,1-4H3,(H,25,28)
• InChIKey: DLOJKCNVDSWOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252696
• PubChem CID: 3843924

CALCULATED PROPERTIES

• Acid pKa: 13.057718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.928755
• LogD (pH = 7.4): 4.928754
• Log P: 4.928755
• Molar Refractivity: 114.4189 cm^3
• Polarizability: 44.447388 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds