{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 646799
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(n(c(cn1)CN(CCCN1CCOCC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C22H34N4O3S/c1-3-30(27,28)22-23-18-21(26(22)13-10-20-8-5-4-6-9-20)19-24(2)11-7-12-25-14-16-29-17-15-25/h4-6,8-9,18H,3,7,10-17,19H2,1-2H3
• InChIKey: PIVANIIXVRLESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5998604
• LogD (pH = 7.4): 1.767914
• Log P: 1.8466436
• 摩尔折射率: 121.7988 cm^3
• 极化性: 47.690132 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 2.83
• LOG S: 0.28
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10