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

• ChemBase ID: 196794
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-19-24(15-14-22-23(17-26(31)35-27(19)22)21-11-6-3-7-12-21)34-25(30)13-8-16-29-28(32)33-18-20-9-4-2-5-10-20/h2-7,9-12,14-15,17H,8,13,16,18H2,1H3,(H,29,32)
• InChIKey: GOKSJLSDUOJMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164252704
• PubChem CID: 1749623

CALCULATED PROPERTIES

• Acid pKa: 15.074717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1013956
• LogD (pH = 7.4): 5.1013956
• Log P: 5.1013956
• Molar Refractivity: 139.769 cm^3
• Polarizability: 50.335606 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