2-[4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1H-imidazole

• ChemBase ID: 701492
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(c2cc(c(c(c2)CC=C)OCC)OC)ncc[nH]1
• Canonical SMILES: C=CCc1cc(cc(c1OCC)OC)c1ncc[nH]1
• InChI: InChI=1S/C15H18N2O2/c1-4-6-11-9-12(15-16-7-8-17-15)10-13(18-3)14(11)19-5-2/h4,7-10H,1,5-6H2,2-3H3,(H,16,17)
• InChIKey: KVNFKTULSRWDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-[4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1H-imidazole
• Synonyms: 2-(3-allyl-4-ethoxy-5-methoxyphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3389728
• LogD (pH = 7.4): 2.9890287
• Log P: 3.0195823
• Molar Refractivity: 86.0767 cm^3
• Polarizability: 29.570894 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.22
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6