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

• ChemBase编号: 677261
• 分子式: C22H28N4O2S2
• 平均质量: 444.61332
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5730815
• LogD (pH = 7.4): 3.6123955
• Log P: 3.6129205
• 摩尔折射率: 121.2293 cm^3
• 极化性: 47.236057 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.04
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7