3-{[2-(2-fluoro-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

• ChemBase ID: 313722
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: c1(c2c(ccc(c2)OC)F)n(Cc2cc(C(=O)NC)ccc2)ccn1
• Canonical SMILES: CNC(=O)c1cccc(c1)Cn1ccnc1c1cc(OC)ccc1F
• InChI: InChI=1S/C19H18FN3O2/c1-21-19(24)14-5-3-4-13(10-14)12-23-9-8-22-18(23)16-11-15(25-2)6-7-17(16)20/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: FVVMLJZJMJPSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-fluoro-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide
• IUPAC Traditional name: 3-{[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl}-N-methylbenzamide
• Synonyms: 3-{[2-(2-fluoro-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5400066
• LogD (pH = 7.4): 2.8795803
• Log P: 2.8870423
• Molar Refractivity: 104.2784 cm^3
• Polarizability: 35.61564 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.2
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5