ethyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 675243
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(n(c(cn1)CN(CC(=C)C)CC)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CC(=C)C
• InChI: InChI=1S/C16H27N3O3S/c1-5-18(10-13(2)3)11-14-9-17-16(23(4,20)21)19(14)12-15-7-6-8-22-15/h9,15H,2,5-8,10-12H2,1,3-4H3
• InChIKey: UGOCSYOIGILIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-2-methyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4352579
• LogD (pH = 7.4): 1.1877931
• Log P: 1.2144164
• 摩尔折射率: 92.2546 cm^3
• 极化性: 36.418766 Å^3
• 极化表面积: 64.43 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: 1.53
• LOG S: 0.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6