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

• ChemBase编号: 588306
• 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(Cc1oc(cc1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-4-27(24,25)20-21-12-18(23(20)13-17-8-6-5-7-9-17)14-22(3)15-19-11-10-16(2)26-19/h5-12H,4,13-15H2,1-3H3
• InChIKey: UEPUSELSBBVTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4549122
• LogD (pH = 7.4): 2.678416
• Log P: 2.6821597
• 摩尔折射率: 107.238 cm^3
• 极化性: 41.609207 Å^3
• 极化表面积: 68.34 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: 3.32
• LOG S: -2.03
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 7