{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 622975
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(n(c(cn1)CN(CCOC)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COCCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-25(22,23)18-19-14-17(15-20(2)12-13-24-3)21(18)11-10-16-8-6-5-7-9-16/h5-9,14H,4,10-13,15H2,1-3H3
• InChIKey: LFTSWWKGDTYRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2-methoxy-N-methylethanamine

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): 1.501231
• LogD (pH = 7.4): 1.9301289
• Log P: 1.9395642
• 摩尔折射率: 100.8833 cm^3
• 极化性: 39.528606 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: 2.31
• LOG S: -0.49
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8