N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-2-yl)-N-(3-methoxypropyl)benzamide

• ChemBase ID: 692606
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCOC)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1)c1ncc[nH]1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-27-13-3-12-25(15-16-6-8-19(22)9-7-16)21(26)18-5-2-4-17(14-18)20-23-10-11-24-20/h2,4-11,14H,3,12-13,15H2,1H3,(H,23,24)
• InChIKey: CBMCXYPMEXKADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-2-yl)-N-(3-methoxypropyl)benzamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-2-yl)-N-(3-methoxypropyl)benzamide
• Synonyms: N-(4-fluorobenzyl)-3-(1H-imidazol-2-yl)-N-(3-methoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3933942
• LogD (pH = 7.4): 3.0291953
• Log P: 3.0576978
• Molar Refractivity: 113.7241 cm^3
• Polarizability: 39.380882 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.95
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8