{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 333228
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(n(c(cn1)CN(CC#C)CC=C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CC#C)CC=C
• InChI: InChI=1S/C15H23N3O3S/c1-5-8-17(9-6-2)13-14-12-16-15(22(19,20)7-3)18(14)10-11-21-4/h1,6,12H,2,7-11,13H2,3-4H3
• InChIKey: MRQYDDJDIVMZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 19.792171
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.803043
• LogD (pH = 7.4): 0.8846171
• Log P: 0.8857628
• 摩尔折射率: 88.2586 cm^3
• 极化性: 34.212833 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.22
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9