N-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-N-methyloxolan-3-amine

• ChemBase ID: 864747
• Molecular Formular: C17H22FN3O3S
• Molecular Mass: 367.4382832
• Monoisotopic Mass: 367.1365908
• SMILES: c1(n(c(cn1)CN(C1CCOC1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(C1COCC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O3S/c1-20(14-7-8-24-12-14)11-15-9-19-17(25(2,22)23)21(15)10-13-5-3-4-6-16(13)18/h3-6,9,14H,7-8,10-12H2,1-2H3
• InChIKey: QSPRCHHYHMUYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-N-methyloxolan-3-amine
• IUPAC Traditional name: N-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)-N-methyloxolan-3-amine
• Synonyms: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-3-furanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.308874
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8119735
• LogD (pH = 7.4): 1.2239549
• Log P: 1.2328097
• Molar Refractivity: 94.2457 cm^3
• Polarizability: 36.752415 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.55
• LOG S: 0.41
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5