benzyl({[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})ethylamine

• ChemBase ID: 564330
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1ccccc1)CC)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccccc1)CC
• InChI: InChI=1S/C22H33N3O3S/c1-3-24(17-19-10-5-4-6-11-19)18-20-16-23-22(25(20)14-9-15-28-2)29(26,27)21-12-7-8-13-21/h4-6,10-11,16,21H,3,7-9,12-15,17-18H2,1-2H3
• InChIKey: MJRQTRGFNCMDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})ethylamine
• IUPAC Traditional name: benzyl({[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl})ethylamine
• Synonyms: N-benzyl-N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.478213
• LogD (pH = 7.4): 3.1938434
• Log P: 3.217754
• Molar Refractivity: 117.3239 cm^3
• Polarizability: 46.23652 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -1.41
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9