2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 184916
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: o1c2cc(OC(=O)CCNC(=O)OCc3ccccc3)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H17NO6/c22-18-9-7-15-6-8-16(12-17(15)27-18)26-19(23)10-11-21-20(24)25-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,21,24)
• InChIKey: SDTMECXQBGOYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240826
• PubChem CID: 1788127

CALCULATED PROPERTIES

• Acid pKa: 14.457434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8661144
• LogD (pH = 7.4): 2.8661144
• Log P: 2.8661144
• Molar Refractivity: 96.4201 cm^3
• Polarizability: 37.178734 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