N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 827080
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c1-2-25-8-4-6-14(25)10-23-18(26)16-11-28-17(24-16)12-27-15-7-3-5-13(9-15)19(20,21)22/h3,5,7,9,11,14H,2,4,6,8,10,12H2,1H3,(H,23,26)
• InChIKey: HBGMRJSFHWVKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.046100795
• LogD (pH = 7.4): 1.8193017
• Log P: 2.7341378
• Molar Refractivity: 96.7259 cm^3
• Polarizability: 36.1244 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -4.25
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6