4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-2-ethoxyphenol

• ChemBase ID: 692246
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(n(ccn1)CCCc1c(onc1C)C)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1nccn1CCCc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3/c1-4-24-18-12-15(7-8-17(18)23)19-20-9-11-22(19)10-5-6-16-13(2)21-25-14(16)3/h7-9,11-12,23H,4-6,10H2,1-3H3
• InChIKey: HSEDKNAVXMBMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-2-ethoxyphenol
• IUPAC Traditional name: 4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]imidazol-2-yl}-2-ethoxyphenol
• Synonyms: 4-{1-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1H-imidazol-2-yl}-2-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.619401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5481493
• LogD (pH = 7.4): 3.126929
• Log P: 3.1519732
• Molar Refractivity: 107.3556 cm^3
• Polarizability: 36.839462 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -4.28
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 7