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

• ChemBase编号: 473389
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1c(OC)cccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C21H33N3O4S/c1-21(2,3)16-29(25,26)20-22-13-18(24(20)11-12-27-5)15-23(4)14-17-9-7-8-10-19(17)28-6/h7-10,13H,11-12,14-16H2,1-6H3
• InChIKey: NKVNMWIHDMKVGZ-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-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(2-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5836136
• LogD (pH = 7.4): 2.7560205
• Log P: 2.7587278
• 摩尔折射率: 115.9852 cm^3
• 极化性: 45.80711 Å^3
• 极化表面积: 73.66 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: 2.91
• LOG S: -1.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9