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

• ChemBase ID: 197227
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(NCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-18-22-13-12-21(15-24(22)34-26(30)23(18)14-19-8-4-2-5-9-19)33-25(29)16-28-27(31)32-17-20-10-6-3-7-11-20/h2-13,15H,14,16-17H2,1H3,(H,28,31)
• InChIKey: VYOHFDZAMKCAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253137
• PubChem CID: 1750672

CALCULATED PROPERTIES

• Acid pKa: 12.846158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.902419
• LogD (pH = 7.4): 4.902418
• Log P: 4.9024196
• Molar Refractivity: 125.0558 cm^3
• Polarizability: 48.577793 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