N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-(methylsulfanyl)benzamide

• ChemBase ID: 834256
• Molecular Formular: C16H14FN3OS
• Molecular Mass: 315.3652632
• Monoisotopic Mass: 315.0841613
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H14FN3OS/c1-22-14-5-3-2-4-11(14)16(21)18-9-15-19-12-7-6-10(17)8-13(12)20-15/h2-8H,9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: SAZKYRMGXIOXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-(methylsulfanyl)benzamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5510235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7742033
• LogD (pH = 7.4): 2.9004543
• Log P: 2.902379
• Molar Refractivity: 85.8585 cm^3
• Polarizability: 33.44703 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.13
• LOG S: -4.17
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4