{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 589126
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccn1)C
• InChI: InChI=1S/C16H24N4O3S/c1-4-24(21,22)16-18-11-15(20(16)9-10-23-3)13-19(2)12-14-7-5-6-8-17-14/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: BFTJHYOAMODKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46014437
• LogD (pH = 7.4): 0.51397026
• Log P: 0.51470256
• 摩尔折射率: 93.4492 cm^3
• 极化性: 36.88251 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: 0.06
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7