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

• ChemBase编号: 835971
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3S/c1-3-28(25,26)21-22-15-20(24(21)16-19-7-5-4-6-8-19)17-23(2)12-9-18-10-13-27-14-11-18/h4-8,15,18H,3,9-14,16-17H2,1-2H3
• InChIKey: FFOPHEHBEDSHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.790823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3209516
• LogD (pH = 7.4): 2.4172199
• Log P: 2.4862804
• 摩尔折射率: 113.0563 cm^3
• 极化性: 44.398167 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.57
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8