N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 748904
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c1(oc(nn1)C)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1Nc1nnc(o1)C
• InChI: InChI=1S/C15H18FN3O/c1-10-18-19-15(20-10)17-14-4-2-3-12(14)9-11-5-7-13(16)8-6-11/h5-8,12,14H,2-4,9H2,1H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: PUFWVEILDAMDOF-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-5-methyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6755261
• LogD (pH = 7.4): 2.6754906
• Log P: 2.6755276
• Molar Refractivity: 76.8886 cm^3
• Polarizability: 27.868324 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.48
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4