ethyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 447951
• 分子式: C18H33N3O2S
• 平均质量: 355.53852
• 单一同位素质量: 355.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC(=C)C)CC)CCC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C)CC(=C)C
• InChI: InChI=1S/C18H33N3O2S/c1-8-20(12-15(4)5)13-17-11-19-18(24(22,23)16(6)7)21(17)10-9-14(2)3/h11,14,16H,4,8-10,12-13H2,1-3,5-7H3
• InChIKey: FWHAXPLQDAFXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7044258
• LogD (pH = 7.4): 3.4578176
• Log P: 3.4845068
• 摩尔折射率: 101.4235 cm^3
• 极化性: 40.12101 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -1.09
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7