N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-methanesulfonylbenzamide

• ChemBase ID: 670081
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(n3cncc3)cccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C18H17N3O3S/c1-25(23,24)16-7-4-6-14(11-16)18(22)20-12-15-5-2-3-8-17(15)21-10-9-19-13-21/h2-11,13H,12H2,1H3,(H,20,22)
• InChIKey: BLLIDLCKTLKOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-methanesulfonylbenzamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-3-methanesulfonylbenzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-3-(methylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9006925
• LogD (pH = 7.4): 1.343135
• Log P: 1.3755083
• Molar Refractivity: 106.5977 cm^3
• Polarizability: 37.656506 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5