{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 675505
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC=C)CC=C)CCc1ccccc1
• Canonical SMILES: C=CCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CC=C
• InChI: InChI=1S/C21H29N3O2S/c1-5-13-23(14-6-2)17-20-16-22-21(27(25,26)18(3)4)24(20)15-12-19-10-8-7-9-11-19/h5-11,16,18H,1-2,12-15,17H2,3-4H3
• InChIKey: UFAZEFNVGLDRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]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): 3.8024924
• LogD (pH = 7.4): 4.0143085
• Log P: 4.0178037
• 摩尔折射率: 112.501 cm^3
• 极化性: 43.87713 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -1.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10