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

• ChemBase ID: 428308
• Molecular Formular: C19H20F3N5O2
• Molecular Mass: 407.3896096
• Monoisotopic Mass: 407.15690957
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCCn1cncc1
• InChI: InChI=1S/C19H20F3N5O2/c20-19(21,22)15-4-1-3-14(11-15)12-18-26-25-17(29-18)6-5-16(28)24-7-2-9-27-10-8-23-13-27/h1,3-4,8,10-11,13H,2,5-7,9,12H2,(H,24,28)
• InChIKey: BMZIIRUXFWSDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5886499
• LogD (pH = 7.4): 1.0528208
• Log P: 1.1214862
• Molar Refractivity: 100.9787 cm^3
• Polarizability: 36.653675 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -5.65
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9