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

• ChemBase ID: 77026
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(c2cccc(c2OC(C1=O)C)N)CCOc1ccccc1
• Canonical SMILES: CC1Oc2c(N)cccc2N(C1=O)CCOc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c1-12-17(20)19(10-11-21-13-6-3-2-4-7-13)15-9-5-8-14(18)16(15)22-12/h2-9,12H,10-11,18H2,1H3
• InChIKey: VSHAFRIIWMDMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998383
• PubChem SID: 162041925
• PubChem CID: 44118649

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9935215
• LogD (pH = 7.4): 2.0024529
• Log P: 2.002568
• Molar Refractivity: 83.6875 cm^3
• Polarizability: 32.093456 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant