4-({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase ID: 570488
• Molecular Formular: C17H22F2N2O2
• Molecular Mass: 324.3655864
• Monoisotopic Mass: 324.16493439
• SMILES: c1(nc(c(o1)C)CN(CCC(O)(C)C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)CCC(O)(C)C
• InChI: InChI=1S/C17H22F2N2O2/c1-11-14(10-21(4)9-8-17(2,3)22)20-16(23-11)12-6-5-7-13(18)15(12)19/h5-7,22H,8-10H2,1-4H3
• InChIKey: OZWNAWHHBSNJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• Synonyms: 4-[{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]-2-methylbutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3655912
• LogD (pH = 7.4): 2.0610418
• Log P: 2.5147507
• Molar Refractivity: 95.6867 cm^3
• Polarizability: 32.742294 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -2.71
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6