{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase ID: 400016
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: c1(n(c(cn1)CN(CCCCN1CCOCC1)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCCCN1CCOCC1)C
• InChI: InChI=1S/C22H34N4O3S/c1-3-30(27,28)22-23-17-21(26(22)18-20-9-5-4-6-10-20)19-24(2)11-7-8-12-25-13-15-29-16-14-25/h4-6,9-10,17H,3,7-8,11-16,18-19H2,1-2H3
• InChIKey: LVDZTZWUORUGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• Synonyms: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-4-(4-morpholinyl)-1-butanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790823
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1085861
• LogD (pH = 7.4): 1.6068151
• Log P: 2.075345
• Molar Refractivity: 121.6884 cm^3
• Polarizability: 47.76637 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.4
• LOG S: -0.18
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 10