3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one

• ChemBase ID: 121823
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c2nc3c(o2)cccc3)c(=O)oc2c(c1)ccc(c2)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2)CC
• InChI: InChI=1S/C20H18N2O3/c1-3-22(4-2)14-10-9-13-11-15(20(23)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19/h5-12H,3-4H2,1-2H3
• InChIKey: UJOQSHCJYVRZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one
• Synonyms: 3-(benzo[d]oxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one

Database IDs

• PubChem SID: 162216176
• PubChem CID: 118870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9773164
• LogD (pH = 7.4): 3.9970145
• Log P: 3.9972715
• Molar Refractivity: 96.0688 cm^3
• Polarizability: 37.37115 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true