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

• ChemBase ID: 76963
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: N1(c2ccc(cc2OCC1=O)N)CCOc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)OCC(=O)N2CCOc1ccccc1
• InChI: InChI=1S/C16H16N2O3/c17-12-6-7-14-15(10-12)21-11-16(19)18(14)8-9-20-13-4-2-1-3-5-13/h1-7,10H,8-9,11,17H2
• InChIKey: ACXWRMHCYCNCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(2-phenoxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-4-(2-phenoxyethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-4-(2-phenoxyethyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09907508
• PubChem SID: 162041862
• PubChem CID: 24279214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4304256
• LogD (pH = 7.4): 1.433761
• Log P: 1.4338037
• Molar Refractivity: 79.1936 cm^3
• Polarizability: 30.252096 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant