8-amino-4-(2-phenoxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 77020
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: N1(c2cccc(c2OCC1=O)N)CCOc1ccccc1
• Canonical SMILES: O=C1COc2c(N1CCOc1ccccc1)cccc2N
• InChI: InChI=1S/C16H16N2O3/c17-13-7-4-8-14-16(13)21-11-15(19)18(14)9-10-20-12-5-2-1-3-6-12/h1-8H,9-11,17H2
• InChIKey: JBOVMACDQQBLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-(2-phenoxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-4-(2-phenoxyethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-4-(2-phenoxyethyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998378
• PubChem SID: 162041919
• PubChem CID: 26370318

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4249011
• LogD (pH = 7.4): 1.4336904
• Log P: 1.4338037
• Molar Refractivity: 79.1936 cm^3
• Polarizability: 30.254078 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant