{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine

• ChemBase编号: 336443
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(n(c(cn1)CN(CCOc1ccccc1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O3S/c1-25(16-17-29-22-13-7-4-8-14-22)19-21-18-24-23(30(2,27)28)26(21)15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,18H,9,12,15-17,19H2,1-2H3
• InChIKey: XKXVKOPEECPTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-methyl-N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-phenoxyethanamine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.047382
• LogD (pH = 7.4): 3.553745
• Log P: 3.566161
• 摩尔折射率: 120.3274 cm^3
• 极化性: 47.26249 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10