2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 385869
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(oc(cc1)CN(Cc1nc(c[nH]1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H18N4O/c1-13-10-20-18(21-13)12-22(2)11-15-7-8-17(23-15)16-6-4-3-5-14(16)9-19/h3-8,10H,11-12H2,1-2H3,(H,20,21)
• InChIKey: NCXXIDAZCSIGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96953845
• LogD (pH = 7.4): 2.1364546
• Log P: 2.2087517
• Molar Refractivity: 89.2128 cm^3
• Polarizability: 35.21971 Å^3
• Polar Surface Area: 68.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -2.82
• Polar Surface Area: 68.85 Å^2
• Rotatable Bonds: 5