3-[1-(3-hydroxybutyl)-4-phenyl-1H-imidazol-5-yl]-4-methoxyphenol

• ChemBase ID: 663508
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c2c(ccc(c2)O)OC)c(ncn1CCC(O)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1c1n(CCC(O)C)cnc1c1ccccc1)O
• InChI: InChI=1S/C20H22N2O3/c1-14(23)10-11-22-13-21-19(15-6-4-3-5-7-15)20(22)17-12-16(24)8-9-18(17)25-2/h3-9,12-14,23-24H,10-11H2,1-2H3
• InChIKey: OOKWFJGKZICQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-hydroxybutyl)-4-phenyl-1H-imidazol-5-yl]-4-methoxyphenol
• IUPAC Traditional name: 3-[3-(3-hydroxybutyl)-5-phenylimidazol-4-yl]-4-methoxyphenol
• Synonyms: 3-[1-(3-hydroxybutyl)-4-phenyl-1H-imidazol-5-yl]-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8488293
• LogD (pH = 7.4): 2.9992633
• Log P: 3.00395
• Molar Refractivity: 97.708 cm^3
• Polarizability: 40.113827 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.56
• LOG S: -4.13
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 6