2-{3-[4-phenyl-1-(2-propoxypropyl)-1H-imidazol-5-yl]phenoxy}ethan-1-ol

• ChemBase ID: 393792
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(OCCO)ccc1)CC(OCCC)C
• Canonical SMILES: CCCOC(Cn1cnc(c1c1cccc(c1)OCCO)c1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-3-13-27-18(2)16-25-17-24-22(19-8-5-4-6-9-19)23(25)20-10-7-11-21(15-20)28-14-12-26/h4-11,15,17-18,26H,3,12-14,16H2,1-2H3
• InChIKey: YNQZUPHDBUOXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-phenyl-1-(2-propoxypropyl)-1H-imidazol-5-yl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{3-[5-phenyl-3-(2-propoxypropyl)imidazol-4-yl]phenoxy}ethanol
• Synonyms: 2-{3-[4-phenyl-1-(2-propoxypropyl)-1H-imidazol-5-yl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.85296
• LogD (pH = 7.4): 4.0759144
• Log P: 4.0799108
• Molar Refractivity: 111.1778 cm^3
• Polarizability: 45.74062 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -6.01
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 10