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

• ChemBase编号: 612840
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1ccco1)C
• InChI: InChI=1S/C20H25N3O3S/c1-3-27(24,25)20-21-14-18(15-22(2)16-19-10-7-13-26-19)23(20)12-11-17-8-5-4-6-9-17/h4-10,13-14H,3,11-12,15-16H2,1-2H3
• InChIKey: WDPHFOUEWULFRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.57133
• LogD (pH = 7.4): 2.7680743
• Log P: 2.7712595
• 摩尔折射率: 106.8433 cm^3
• 极化性: 41.608604 Å^3
• 极化表面积: 68.34 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: 3.15
• LOG S: -1.47
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8