N-[1-(4-fluorophenyl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 543744
• Molecular Formular: C17H16FN3O2S
• Molecular Mass: 345.3912432
• Monoisotopic Mass: 345.09472599
• SMILES: c1(nnc(o1)CCC(=O)NC(c1ccc(cc1)F)C)c1cscc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)F)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C17H16FN3O2S/c1-11(12-2-4-14(18)5-3-12)19-15(22)6-7-16-20-21-17(23-16)13-8-9-24-10-13/h2-5,8-11H,6-7H2,1H3,(H,19,22)
• InChIKey: QVFQLBVXBOFFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4083087
• LogD (pH = 7.4): 2.4083087
• Log P: 2.4083087
• Molar Refractivity: 100.4917 cm^3
• Polarizability: 34.10874 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -5.32
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6