4-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}benzamide

• ChemBase ID: 333059
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(n(c2ccc(C(=O)N)cc2)ccn1)c1cc(c(cc1)O)CC=C
• Canonical SMILES: C=CCc1cc(ccc1O)c1nccn1c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H17N3O2/c1-2-3-14-12-15(6-9-17(14)23)19-21-10-11-22(19)16-7-4-13(5-8-16)18(20)24/h2,4-12,23H,1,3H2,(H2,20,24)
• InChIKey: CGYQUOXUCPVFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}benzamide
• IUPAC Traditional name: 4-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]imidazol-1-yl}benzamide
• Synonyms: 4-[2-(3-allyl-4-hydroxyphenyl)-1H-imidazol-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.92215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9494476
• LogD (pH = 7.4): 3.3810332
• Log P: 3.4068263
• Molar Refractivity: 114.4546 cm^3
• Polarizability: 36.410194 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -4.02
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5