[(4-fluoro-2-methylphenyl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase ID: 692911
• Molecular Formular: C16H21FN2O
• Molecular Mass: 276.3491432
• Monoisotopic Mass: 276.16379152
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1c(cc(cc1)F)C)C
• Canonical SMILES: CN(Cc1ccc(cc1C)F)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C16H21FN2O/c1-11(2)16-8-15(18-20-16)10-19(4)9-13-5-6-14(17)7-12(13)3/h5-8,11H,9-10H2,1-4H3
• InChIKey: CWKNLKULIZYVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluoro-2-methylphenyl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC Traditional name: [(4-fluoro-2-methylphenyl)methyl][(5-isopropyl-1,2-oxazol-3-yl)methyl]methylamine
• Synonyms: (4-fluoro-2-methylbenzyl)[(5-isopropylisoxazol-3-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.59299
• LogD (pH = 7.4): 3.7473705
• Log P: 3.8283129
• Molar Refractivity: 79.536 cm^3
• Polarizability: 29.812975 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -3.25
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5