(butan-2-yl)[(2-chlorophenyl)methyl]{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine

• ChemBase ID: 666977
• Molecular Formular: C18H26ClN3O
• Molecular Mass: 335.87154
• Monoisotopic Mass: 335.17644015
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c(Cl)cccc1)C(CC)C
• Canonical SMILES: COCCn1ccnc1CN(C(CC)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H26ClN3O/c1-4-15(2)22(13-16-7-5-6-8-17(16)19)14-18-20-9-10-21(18)11-12-23-3/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: VZLGPBUNZKWUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(2-chlorophenyl)methyl]{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl]({[1-(2-methoxyethyl)imidazol-2-yl]methyl})sec-butylamine
• Synonyms: N-(2-chlorobenzyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5729024
• LogD (pH = 7.4): 3.5975108
• Log P: 3.6704628
• Molar Refractivity: 95.9315 cm^3
• Polarizability: 37.30742 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -3.59
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 9