5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 218780
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c12c(=O)cc(oc1cc(OC(=O)N(C)C)cc2O)c1ccccc1
• Canonical SMILES: O=C(N(C)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C18H15NO5/c1-19(2)18(22)23-12-8-13(20)17-14(21)10-15(24-16(17)9-12)11-6-4-3-5-7-11/h3-10,20H,1-2H3
• InChIKey: BCSRPKDITSZXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164274690
• PubChem CID: 16408727

CALCULATED PROPERTIES

• Acid pKa: 8.098054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.033802
• LogD (pH = 7.4): 2.9562728
• Log P: 3.0348873
• Molar Refractivity: 88.5546 cm^3
• Polarizability: 33.298008 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds