8-amino-4-benzyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 77027
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(c2cccc(c2OC(C1=O)C)N)Cc1ccccc1
• Canonical SMILES: CC1Oc2c(N)cccc2N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C16H16N2O2/c1-11-16(19)18(10-12-6-3-2-4-7-12)14-9-5-8-13(17)15(14)20-11/h2-9,11H,10,17H2,1H3
• InChIKey: ZIJLBWYVIDDJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998384
• PubChem SID: 162041926
• PubChem CID: 44118650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0718524
• LogD (pH = 7.4): 2.0828493
• Log P: 2.0829914
• Molar Refractivity: 77.7479 cm^3
• Polarizability: 29.569454 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant