4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 181245
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-7-19-15(2)18-11-10-17(12-20(18)30-22(19)26)29-21(25)13-24-23(27)28-14-16-8-5-4-6-9-16/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,24,27)
• InChIKey: KIDKFTSCMWGPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-methyl-2-oxo-3-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164237155
• PubChem CID: 982035

CALCULATED PROPERTIES

• Acid pKa: 12.846509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.213184
• LogD (pH = 7.4): 4.2131824
• Log P: 4.213184
• Molar Refractivity: 109.5618 cm^3
• Polarizability: 42.68371 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