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

• ChemBase编号: 387004
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: c1(n(c(cn1)CN(Cc1sccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cccs1)C
• InChI: InChI=1S/C15H23N3O3S2/c1-4-23(19,20)15-16-10-13(18(15)7-8-21-3)11-17(2)12-14-6-5-9-22-14/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: KBAJCHOJOURQSD-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0975293
• LogD (pH = 7.4): 1.5533743
• Log P: 1.5637845
• 摩尔折射率: 93.0182 cm^3
• 极化性: 36.458683 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7