2-(3-chloro-2,6-difluorophenyl)-1-(3-methoxypropyl)-1H-imidazole

• ChemBase ID: 645511
• Molecular Formular: C13H13ClF2N2O
• Molecular Mass: 286.7049264
• Monoisotopic Mass: 286.06844717
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCCOC
• Canonical SMILES: COCCCn1ccnc1c1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C13H13ClF2N2O/c1-19-8-2-6-18-7-5-17-13(18)11-10(15)4-3-9(14)12(11)16/h3-5,7H,2,6,8H2,1H3
• InChIKey: PGXNWBRWBCLRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2,6-difluorophenyl)-1-(3-methoxypropyl)-1H-imidazole
• IUPAC Traditional name: 2-(3-chloro-2,6-difluorophenyl)-1-(3-methoxypropyl)imidazole
• Synonyms: 2-(3-chloro-2,6-difluorophenyl)-1-(3-methoxypropyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8001602
• LogD (pH = 7.4): 3.0021682
• Log P: 3.0056548
• Molar Refractivity: 80.1576 cm^3
• Polarizability: 26.715025 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.88
• LOG S: -2.9
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5