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

• ChemBase ID: 184449
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-4-8-20-15(2)19-12-11-18(13-21(19)31-23(20)27)30-22(26)16(3)25-24(28)29-14-17-9-6-5-7-10-17/h5-7,9-13,16H,4,8,14H2,1-3H3,(H,25,28)
• InChIKey: OLSAZKLUOZGNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240359
• PubChem CID: 3702200

CALCULATED PROPERTIES

• Acid pKa: 12.826029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.781948
• LogD (pH = 7.4): 4.7819467
• Log P: 4.781948
• Molar Refractivity: 114.0557 cm^3
• Polarizability: 44.520744 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