{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase ID: 677261
• Molecular Formular: C22H28N4O2S2
• Molecular Mass: 444.61332
• Monoisotopic Mass: 444.16536816
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(s1)CCCC2)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C22H28N4O2S2/c1-3-30(27,28)22-23-13-18(26(22)14-17-9-5-4-6-10-17)15-25(2)16-21-24-19-11-7-8-12-20(19)29-21/h4-6,9-10,13H,3,7-8,11-12,14-16H2,1-2H3
• InChIKey: DMTABYNFJDULTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• Synonyms: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5730815
• LogD (pH = 7.4): 3.6123955
• Log P: 3.6129205
• Molar Refractivity: 121.2293 cm^3
• Polarizability: 47.236057 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.56
• LOG S: -3.04
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7