{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 620631
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(n(c(cn1)CN(CC=C)CC=C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: C=CCN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC)CC=C
• InChI: InChI=1S/C21H29N3O2S/c1-4-14-23(15-5-2)18-20-17-22-21(27(25,26)6-3)24(20)16-10-13-19-11-8-7-9-12-19/h4-5,7-9,11-12,17H,1-2,6,10,13-16,18H2,3H3
• InChIKey: BURVYYCLRYGKBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.7932
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6775277
• LogD (pH = 7.4): 3.890097
• Log P: 3.893608
• 摩尔折射率: 112.7662 cm^3
• 极化性: 43.878304 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -2.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 11