4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase ID: 492996
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n1c(c(c2cc(c(c(c2)CC=C)O)OC)n(c1)CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(OC)c(c(c1)CC=C)O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-3-8-17-13-18(14-19(27-2)22(17)26)21-20(16-9-5-4-6-10-16)23-15-24(21)11-7-12-25/h3-6,9-10,13-15,25-26H,1,7-8,11-12H2,2H3
• InChIKey: DOTMWLXJYKOZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 4-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol
• Synonyms: 2-allyl-4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4388273
• LogD (pH = 7.4): 3.678933
• Log P: 3.685946
• Molar Refractivity: 107.5765 cm^3
• Polarizability: 43.565342 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.44
• LOG S: -4.79
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 8