{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 864327
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(CC=C)CC=C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(CC=C)CC=C
• InChI: InChI=1S/C18H31N3O3S/c1-7-9-20(10-8-2)14-16-13-19-17(21(16)11-12-24-6)25(22,23)15-18(3,4)5/h7-8,13H,1-2,9-12,14-15H2,3-6H3
• InChIKey: YGFXELYJVQEWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4399037
• LogD (pH = 7.4): 2.6509464
• Log P: 2.6544256
• 摩尔折射率: 103.2348 cm^3
• 极化性: 40.57553 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -0.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11