2-chloro-6-methoxy-4-[1-(oxolan-2-ylmethyl)-1H-imidazol-2-yl]phenol

• ChemBase ID: 853142
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: c1(n(ccn1)CC1OCCC1)c1cc(c(c(c1)OC)O)Cl
• Canonical SMILES: COc1cc(cc(c1O)Cl)c1nccn1CC1CCCO1
• InChI: InChI=1S/C15H17ClN2O3/c1-20-13-8-10(7-12(16)14(13)19)15-17-4-5-18(15)9-11-3-2-6-21-11/h4-5,7-8,11,19H,2-3,6,9H2,1H3
• InChIKey: ROUUJGGXQHLSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-4-[1-(oxolan-2-ylmethyl)-1H-imidazol-2-yl]phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-4-[1-(oxolan-2-ylmethyl)imidazol-2-yl]phenol
• Synonyms: 2-chloro-6-methoxy-4-[1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.232966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0872002
• LogD (pH = 7.4): 2.5787735
• Log P: 2.6646192
• Molar Refractivity: 90.5147 cm^3
• Polarizability: 31.534616 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.31
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4