1-(2-methoxyethyl)-2-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase ID: 697961
• Molecular Formular: C15H27N3O
• Molecular Mass: 265.39438
• Monoisotopic Mass: 265.2154125
• SMILES: c1(n(ccn1)CCOC)CN1CC(CC(C)C)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(C1)CC(C)C
• InChI: InChI=1S/C15H27N3O/c1-13(2)10-14-4-6-17(11-14)12-15-16-5-7-18(15)8-9-19-3/h5,7,13-14H,4,6,8-12H2,1-3H3
• InChIKey: WXZZPALLESZGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}imidazole
• Synonyms: 2-[(3-isobutylpyrrolidin-1-yl)methyl]-1-(2-methoxyethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 78.5859 cm^3
• Polarizability: 30.647923 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3234206
• LogD (pH = 7.4): 1.3431199
• Log P: 1.9929663

供应商提供(Chembridge)

• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -2.24