2-(1H-1,3-benzodiazol-2-yl)-N-butyl-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 784298
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cc1nc2c([nH]1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN3O/c1-2-3-12-24(14-15-8-4-5-9-16(15)21)20(25)13-19-22-17-10-6-7-11-18(17)23-19/h4-11H,2-3,12-14H2,1H3,(H,22,23)
• InChIKey: IDWPHNPNRIPSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-butyl-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-butyl-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-butyl-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.625198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9401467
• LogD (pH = 7.4): 4.103672
• Log P: 4.106281
• Molar Refractivity: 96.0715 cm^3
• Polarizability: 37.98376 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.81
• LOG S: -4.93
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7