[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 372375
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: n1c(onc1CCC(C)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)CCC(C)C
• InChI: InChI=1S/C17H22FN5O/c1-11(2)4-7-15-21-17(24-22-15)10-23(3)9-16-19-13-6-5-12(18)8-14(13)20-16/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,19,20)
• InChIKey: AZUIVOXTMXPFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3180184
• LogD (pH = 7.4): 3.5627887
• Log P: 3.567064
• Molar Refractivity: 90.6122 cm^3
• Polarizability: 35.17961 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -3.45
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6