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

• ChemBase ID: 195885
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-7-18-14-22(27)31-23-16(2)20(11-10-19(18)23)30-21(26)12-13-25-24(28)29-15-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H,25,28)
• InChIKey: XSRXXYFZGSIGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164251795
• PubChem CID: 1799588

CALCULATED PROPERTIES

• Acid pKa: 14.489754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5680676
• LogD (pH = 7.4): 4.5680676
• Log P: 4.5680676
• Molar Refractivity: 114.9453 cm^3
• Polarizability: 44.44759 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds