4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 823103
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(n(c(cn1)CN1CCN(C=O)CCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C20H28N4O3S/c1-2-28(26,27)20-21-15-19(16-22-10-6-11-23(17-25)14-13-22)24(20)12-9-18-7-4-3-5-8-18/h3-5,7-8,15,17H,2,6,9-14,16H2,1H3
• InChIKey: WEXPJZNXEKLNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.012984
• LogD (pH = 7.4): 1.0710223
• Log P: 1.0718148
• Molar Refractivity: 110.536 cm^3
• Polarizability: 43.00912 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.33
• LOG S: 0.12
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6