N-ethyl-3-{[2-(2-ethyl-1H-imidazol-1-yl)ethyl]sulfamoyl}-N-methylbenzamide

• ChemBase编号: 501846
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCCn1c(ncc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCn1ccnc1CC)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-16-18-9-11-21(16)12-10-19-25(23,24)15-8-6-7-14(13-15)17(22)20(3)5-2/h6-9,11,13,19H,4-5,10,12H2,1-3H3
• InChIKey: GDPLHMZIWWHCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[2-(2-ethyl-1H-imidazol-1-yl)ethyl]sulfamoyl}-N-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[2-(2-ethylimidazol-1-yl)ethyl]sulfamoyl}-N-methylbenzamide
• 别名: N-ethyl-3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.877968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19532217
• LogD (pH = 7.4): 0.9921536
• Log P: 1.1882806
• 摩尔折射率: 97.7411 cm^3
• 极化性: 37.6861 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7