{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine

• ChemBase ID: 846243
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(n(c(cn1)CN(CCOc1ccccc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CCOc1ccccc1)C
• InChI: InChI=1S/C23H29N3O3S/c1-3-30(27,28)23-24-18-21(26(23)15-14-20-10-6-4-7-11-20)19-25(2)16-17-29-22-12-8-5-9-13-22/h4-13,18H,3,14-17,19H2,1-2H3
• InChIKey: HTJRRWNZRFFJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• Synonyms: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1130927
• LogD (pH = 7.4): 3.6182253
• Log P: 3.6305895
• Molar Refractivity: 120.392 cm^3
• Polarizability: 47.261322 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: 4.24
• LOG S: -3.06
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10