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

• ChemBase ID: 123553
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(c2c(OCC1=O)cc(cc2)N)CCc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)OCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C16H16N2O2/c17-13-6-7-14-15(10-13)20-11-16(19)18(14)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11,17H2
• InChIKey: ODWIBKZTXAOSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-4-(2-phenylethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 7-amino-4-phenethyl-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• PubChem SID: 162217906
• PubChem CID: 24279212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7984365
• LogD (pH = 7.4): 1.802832
• Log P: 1.8028884
• Molar Refractivity: 78.009 cm^3
• Polarizability: 29.569952 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true