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

• ChemBase ID: 77025
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(c2cccc(c2OC(C1=O)C)N)CCc1ccccc1
• Canonical SMILES: CC1Oc2c(N)cccc2N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c1-12-17(20)19(11-10-13-6-3-2-4-7-13)15-9-5-8-14(18)16(15)21-12/h2-9,12H,10-11,18H2,1H3
• InChIKey: VJBKLNIKMNILAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998382
• PubChem SID: 162041924
• PubChem CID: 44118648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3600874
• LogD (pH = 7.4): 2.371505
• Log P: 2.3716526
• Molar Refractivity: 82.5029 cm^3
• Polarizability: 31.414404 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant