2-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase ID: 510679
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c(ccc(c1)OC)F
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C
• InChI: InChI=1S/C16H20FN3O3/c1-10-14(8-20(3)9-15(21)18-2)19-16(23-10)12-7-11(22-4)5-6-13(12)17/h5-7H,8-9H2,1-4H3,(H,18,21)
• InChIKey: XBOPHCQFXYSCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC Traditional name: 2-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• Synonyms: N~2~-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47450456
• LogD (pH = 7.4): 1.0275841
• Log P: 1.0420848
• Molar Refractivity: 94.5223 cm^3
• Polarizability: 32.511677 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.94
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6