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

• ChemBase ID: 334947
• Molecular Formular: C25H22FN5O
• Molecular Mass: 427.4734832
• Monoisotopic Mass: 427.18083857
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cc(cc2)F)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22FN5O/c1-31(15-22-27-20-13-12-19(26)14-21(20)28-22)16-23-29-25(30-32-23)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24H,15-16H2,1H3,(H,27,28)
• InChIKey: VOGITWBUJWHPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.024613
• LogD (pH = 7.4): 5.265423
• Log P: 5.2696114
• Molar Refractivity: 121.6261 cm^3
• Polarizability: 46.984165 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.01
• LOG S: -5.35
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7