(1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase ID: 578530
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H18FN5O/c1-25(11-18-21-15-8-4-5-9-16(15)22-18)12-19-23-17(24-26-19)10-13-6-2-3-7-14(13)20/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: ACNCATCXYJASAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.5720768
• Log P: 3.5758023
• Molar Refractivity: 96.9566 cm^3
• Polarizability: 37.39826 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.48036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3500302

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -3.51
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1