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

• ChemBase编号: 773500
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-17-21(25(22)14-10-19-7-5-4-6-8-19)18-24(2)13-9-20-11-15-28-16-12-20/h4-8,17,20H,3,9-16,18H2,1-2H3
• InChIKey: OPDGCTSMDPIKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6030561
• LogD (pH = 7.4): 2.7048352
• Log P: 2.7749417
• 摩尔折射率: 117.8113 cm^3
• 极化性: 46.162304 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.98
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9