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

• ChemBase ID: 183826
• Molecular Formular: C25H19NO6
• Molecular Mass: 429.42146
• Monoisotopic Mass: 429.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H19NO6/c27-23-14-21(18-9-5-2-6-10-18)20-12-11-19(13-22(20)32-23)31-24(28)15-26-25(29)30-16-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,26,29)
• InChIKey: OWNGGNRAILNMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239736
• PubChem CID: 1548800

CALCULATED PROPERTIES

• Acid pKa: 12.772732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0623
• LogD (pH = 7.4): 4.062299
• Log P: 4.0623
• Molar Refractivity: 125.2734 cm^3
• Polarizability: 44.891968 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds