benzyl(butyl){[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 347854
• 分子式: C23H37N3O3S
• 平均质量: 435.62318
• 单一同位素质量: 435.25556306
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1ccccc1)CCCC)CCOC
• Canonical SMILES: CCCCN(Cc1cnc(n1CCOC)S(=O)(=O)CC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H37N3O3S/c1-6-7-13-25(17-20-11-9-8-10-12-20)18-21-16-24-22(26(21)14-15-29-5)30(27,28)19-23(2,3)4/h8-12,16H,6-7,13-15,17-19H2,1-5H3
• InChIKey: KBQXUQHHOVFXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(butyl){[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(butyl){[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}amine
• 别名: N-benzyl-N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1881578
• LogD (pH = 7.4): 4.1873055
• Log P: 4.2402983
• 摩尔折射率: 123.3956 cm^3
• 极化性: 48.805557 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.07
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10