5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase ID: 745050
• Molecular Formular: C16H17F3N2O
• Molecular Mass: 310.3141896
• Monoisotopic Mass: 310.12929783
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O/c1-11-14(10-21-7-2-3-8-21)20-15(22-11)12-5-4-6-13(9-12)16(17,18)19/h4-6,9H,2-3,7-8,10H2,1H3
• InChIKey: ZUJAAYDLNVNSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC Traditional name: 5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• Synonyms: 5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9022227
• LogD (pH = 7.4): 2.6732702
• Log P: 3.4459834
• Molar Refractivity: 88.5539 cm^3
• Polarizability: 29.36572 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -3.74
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3