[(2S)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 589218
• Molecular Formular: C17H17F3N2O4
• Molecular Mass: 370.3230896
• Monoisotopic Mass: 370.11404169
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O4/c18-17(19,20)11-3-1-5-13(7-11)25-10-15-21-14(9-26-15)16(24)22-6-2-4-12(22)8-23/h1,3,5,7,9,12,23H,2,4,6,8,10H2/t12-/m0/s1
• InChIKey: SPAQEBJMCDKBBI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8922592
• LogD (pH = 7.4): 1.8922592
• Log P: 1.8922592
• Molar Refractivity: 85.1472 cm^3
• Polarizability: 31.684603 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -4.13
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5