5-methyl-4-phenyl-1-(3-propoxypropyl)-1H-imidazole

• ChemBase ID: 382951
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: n1c(c(n(c1)CCCOCCC)C)c1ccccc1
• Canonical SMILES: CCCOCCCn1cnc(c1C)c1ccccc1
• InChI: InChI=1S/C16H22N2O/c1-3-11-19-12-7-10-18-13-17-16(14(18)2)15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3
• InChIKey: IFNUKHNRWPCHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-1-(3-propoxypropyl)-1H-imidazole
• IUPAC Traditional name: 5-methyl-4-phenyl-1-(3-propoxypropyl)imidazole
• Synonyms: 5-methyl-4-phenyl-1-(3-propoxypropyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5300975
• LogD (pH = 7.4): 3.1730971
• Log P: 3.2034035
• Molar Refractivity: 79.0049 cm^3
• Polarizability: 31.568773 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -3.81
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 7