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

• ChemBase ID: 597015
• Molecular Formular: C16H21FN2O4
• Molecular Mass: 324.3473432
• Monoisotopic Mass: 324.14853538
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1c(ccc(c1)OC)F
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C)O
• InChI: InChI=1S/C16H21FN2O4/c1-10-15(8-19(2)7-11(21)9-20)18-16(23-10)13-6-12(22-3)4-5-14(13)17/h4-6,11,20-21H,7-9H2,1-3H3
• InChIKey: UFNQSQGGVRWULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.997458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7747724
• LogD (pH = 7.4): 0.6518268
• Log P: 0.8269311
• Molar Refractivity: 93.9736 cm^3
• Polarizability: 32.556877 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.44
• LOG S: -1.79
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7