2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4-methylphenol

• ChemBase ID: 539231
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1c(ccc(c1)C)O)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1cc(C)ccc1O
• InChI: InChI=1S/C17H18FN3O/c1-11-3-6-16(22)12(7-11)9-21(2)10-17-19-14-5-4-13(18)8-15(14)20-17/h3-8,22H,9-10H2,1-2H3,(H,19,20)
• InChIKey: KKHVJSJZXDYQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4-methylphenol
• IUPAC Traditional name: 2-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4-methylphenol
• Synonyms: 2-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-4-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.10442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.304431
• LogD (pH = 7.4): 2.9449434
• Log P: 3.1686018
• Molar Refractivity: 84.6893 cm^3
• Polarizability: 33.30292 Å^3
• Polar Surface Area: 52.15 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: 3.17
• LOG S: -2.5
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4