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

• ChemBase ID: 183722
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)CNC(=O)OCc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C26H21NO7/c1-17-25(34-19-10-6-3-7-11-19)24(29)21-13-12-20(14-22(21)32-17)33-23(28)15-27-26(30)31-16-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,27,30)
• InChIKey: XMVMDXBHVAGSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239632
• PubChem CID: 981048

CALCULATED PROPERTIES

• Acid pKa: 12.716707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2743235
• LogD (pH = 7.4): 4.2743216
• Log P: 4.2743235
• Molar Refractivity: 123.5066 cm^3
• Polarizability: 47.341022 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds