2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 195975
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCC)cc2)c1ccccc1
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-2-9-24(29-28(32)33-18-19-10-5-3-6-11-19)27(31)34-21-14-15-22-23(20-12-7-4-8-13-20)17-26(30)35-25(22)16-21/h3-8,10-17,24H,2,9,18H2,1H3,(H,29,32)
• InChIKey: ZEXHPBJXTIOTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164251885
• PubChem CID: 3758201

CALCULATED PROPERTIES

• Acid pKa: 12.844698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5981555
• LogD (pH = 7.4): 5.598154
• Log P: 5.5981555
• Molar Refractivity: 138.8923 cm^3
• Polarizability: 50.409702 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds