{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 578982
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: c1(n(c(cn1)CN(Cc1nccs1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1nccs1)C
• InChI: InChI=1S/C14H22N4O3S2/c1-4-23(19,20)14-16-9-12(18(14)6-7-21-3)10-17(2)11-13-15-5-8-22-13/h5,8-9H,4,6-7,10-11H2,1-3H3
• InChIKey: OTECIWXOIZUFLV-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)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): 0.36461598
• LogD (pH = 7.4): 0.38262776
• Log P: 0.3828623
• 摩尔折射率: 90.6637 cm^3
• 极化性: 35.620255 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: 0.01
• LOG S: 0.35
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7