N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase ID: 624045
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: c1(c2c(C(=O)NC(c3cc(c(cc3)O)F)C)cccc2)n(ccn1)C
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H18FN3O2/c1-12(13-7-8-17(24)16(20)11-13)22-19(25)15-6-4-3-5-14(15)18-21-9-10-23(18)2/h3-12,24H,1-2H3,(H,22,25)
• InChIKey: OLJVHIJKOVNWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-methylimidazol-2-yl)benzamide
• Synonyms: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.396838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.664519
• LogD (pH = 7.4): 3.1021888
• Log P: 3.1577232
• Molar Refractivity: 104.2149 cm^3
• Polarizability: 35.540676 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.39
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4