3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 421902
• Molecular Formular: C21H20F3N3O2
• Molecular Mass: 403.3976096
• Monoisotopic Mass: 403.15076156
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H20F3N3O2/c1-14-4-2-5-15(10-14)12-20-27-26-19(29-20)9-8-18(28)25-13-16-6-3-7-17(11-16)21(22,23)24/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,28)
• InChIKey: MXQCOANQQRJCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.392494
• LogD (pH = 7.4): 3.3924937
• Log P: 3.392494
• Molar Refractivity: 103.8266 cm^3
• Polarizability: 37.79254 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -6.58
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7