4-(1-{[3-(dimethylamino)phenyl]methyl}-1H-imidazol-2-yl)phenol

• ChemBase ID: 698934
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1(c(ncc1)c1ccc(cc1)O)Cc1cc(N(C)C)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1nccn1Cc1cccc(c1)N(C)C
• InChI: InChI=1S/C18H19N3O/c1-20(2)16-5-3-4-14(12-16)13-21-11-10-19-18(21)15-6-8-17(22)9-7-15/h3-12,22H,13H2,1-2H3
• InChIKey: CDMIEALSYWPJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(dimethylamino)phenyl]methyl}-1H-imidazol-2-yl)phenol
• IUPAC Traditional name: 4-(1-{[3-(dimethylamino)phenyl]methyl}imidazol-2-yl)phenol
• Synonyms: 4-{1-[3-(dimethylamino)benzyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9267821
• LogD (pH = 7.4): 3.6049526
• Log P: 3.6321738
• Molar Refractivity: 100.0332 cm^3
• Polarizability: 34.21238 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -3.34
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4