2-[(2-hydroxyethyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 842690
• Molecular Formular: C16H19F3N2O3
• Molecular Mass: 344.3288696
• Monoisotopic Mass: 344.13477714
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CCO
• InChI: InChI=1S/C16H19F3N2O3/c1-11-14(10-21(5-7-22)6-8-23)20-15(24-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9,22-23H,5-8,10H2,1H3
• InChIKey: RCWZBNPGNBPOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethanol
• Synonyms: 2,2'-[({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)imino]diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03797235
• LogD (pH = 7.4): 1.4777706
• Log P: 1.6599818
• Molar Refractivity: 93.5975 cm^3
• Polarizability: 31.440956 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -2.67
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7