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

• ChemBase ID: 347159
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)13-5-3-4-12(10-13)11-17-24-23-16(26-17)9-8-15(25)22-14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,22,25)
• InChIKey: XTRCIHNSJUWLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5093012
• LogD (pH = 7.4): 2.5093014
• Log P: 2.5093014
• Molar Refractivity: 90.586 cm^3
• Polarizability: 33.1714 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -5.88
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6