{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[2-(1H-indol-1-yl)ethyl]methylamine

• ChemBase编号: 767467
• 分子式: C23H34N4O3S
• 平均质量: 446.60606
• 单一同位素质量: 446.23516197
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(CCn1ccc2c1cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C23H34N4O3S/c1-23(2,3)18-31(28,29)22-24-16-20(27(22)14-15-30-5)17-25(4)12-13-26-11-10-19-8-6-7-9-21(19)26/h6-11,16H,12-15,17-18H2,1-5H3
• InChIKey: SNLRMWNRCHZDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[2-(1H-indol-1-yl)ethyl]methylamine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[2-(indol-1-yl)ethyl]methylamine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1H-indol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6077156
• LogD (pH = 7.4): 3.2941515
• Log P: 3.3160849
• 摩尔折射率: 124.9816 cm^3
• 极化性: 50.24663 Å^3
• 极化表面积: 69.36 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: 3.83
• LOG S: -3.04
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 10