3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 665954
• Molecular Formular: C17H17F3N4O2
• Molecular Mass: 366.3376896
• Monoisotopic Mass: 366.13036046
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(NCC(F)(F)F)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)10-22-14(25)6-8-16-24-23-15(26-16)7-5-11-9-21-13-4-2-1-3-12(11)13/h1-4,9,21H,5-8,10H2,(H,22,25)
• InChIKey: RTFUVVGORXCSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.321148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7751198
• LogD (pH = 7.4): 1.7705947
• Log P: 1.775178
• Molar Refractivity: 89.3367 cm^3
• Polarizability: 33.45922 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -5.42
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7