[2-(3,4-dimethoxyphenyl)ethyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 448901
• 分子式: C20H31N3O5S
• 平均质量: 425.54224
• 单一同位素质量: 425.19844211
• SMILES: c1(n(c(cn1)CN(CCc1cc(c(cc1)OC)OC)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H31N3O5S/c1-22(11-9-16-7-8-18(27-3)19(13-16)28-4)15-17-14-21-20(29(5,24)25)23(17)10-6-12-26-2/h7-8,13-14H,6,9-12,15H2,1-5H3
• InChIKey: TWRZIJDWYLTERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl]({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• 别名: 2-(3,4-dimethoxyphenyl)-N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.311268
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.10324827
• LogD (pH = 7.4): 1.1196374
• Log P: 1.1751844
• 摩尔折射率: 114.0095 cm^3
• 极化性: 44.59376 Å^3
• 极化表面积: 82.89 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: 8
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.7
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8