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

• ChemBase ID: 708169
• Molecular Formular: C19H19F3N2O2S
• Molecular Mass: 396.4265696
• Monoisotopic Mass: 396.11193352
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C19H19F3N2O2S/c1-13-17(12-24(8-9-25)11-16-3-2-10-27-16)23-18(26-13)14-4-6-15(7-5-14)19(20,21)22/h2-7,10,25H,8-9,11-12H2,1H3
• InChIKey: YAZWKJURUVVLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3311524
• LogD (pH = 7.4): 3.7927139
• Log P: 3.9874384
• Molar Refractivity: 108.8077 cm^3
• Polarizability: 37.163975 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -3.91
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7