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

• ChemBase ID: 376911
• Molecular Formular: C17H21F3N2O2
• Molecular Mass: 342.3560496
• Monoisotopic Mass: 342.15551258
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-11(2)22(8-9-23)10-15-12(3)24-16(21-15)13-4-6-14(7-5-13)17(18,19)20/h4-7,11,23H,8-10H2,1-3H3
• InChIKey: JPVNPPABNHUHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8102494
• LogD (pH = 7.4): 2.5491662
• Log P: 3.123467
• Molar Refractivity: 96.4726 cm^3
• Polarizability: 32.573486 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -3.13
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5