[(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 616654
• Molecular Formular: C17H19F3N2O2
• Molecular Mass: 340.3401696
• Monoisotopic Mass: 340.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-15(9-22-7-3-6-14(22)10-23)21-16(24-11)12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14,23H,3,6-7,9-10H2,1H3/t14-/m0/s1
• InChIKey: UNOYRSBANJKEAG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40259168
• LogD (pH = 7.4): 2.159592
• Log P: 2.8156486
• Molar Refractivity: 94.5164 cm^3
• Polarizability: 31.86865 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.69
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4