3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 587333
• Molecular Formular: C14H14FN3O2
• Molecular Mass: 275.2782632
• Monoisotopic Mass: 275.10700492
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1nonc1C
• InChI: InChI=1S/C14H14FN3O2/c1-9-13(17-20-16-9)14(19)18-8-2-3-12(18)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8H2,1H3
• InChIKey: USAUEZAFOJIWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7100437
• LogD (pH = 7.4): 1.7100435
• Log P: 1.7100435
• Molar Refractivity: 71.5601 cm^3
• Polarizability: 26.04702 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.02
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2