5-cyclopropyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 707768
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: o1c(nnc1NCCCc1nc2c([nH]1)ccc(c2)F)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H16FN5O/c16-10-5-6-11-12(8-10)19-13(18-11)2-1-7-17-15-21-20-14(22-15)9-3-4-9/h5-6,8-9H,1-4,7H2,(H,17,21)(H,18,19)
• InChIKey: JRAUAYKDZNNMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.985905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0743283
• LogD (pH = 7.4): 1.7423072
• Log P: 1.7668482
• Molar Refractivity: 81.0115 cm^3
• Polarizability: 30.335403 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.67
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6