N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 485146
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2nc(c[nH]2)C)C)cc1)N
• Canonical SMILES: CC(c1[nH]cc(n1)C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O3S/c1-8-7-15-12(16-8)9(2)17-13(18)10-3-5-11(6-4-10)21(14,19)20/h3-7,9H,1-2H3,(H,15,16)(H,17,18)(H2,14,19,20)
• InChIKey: MATGTWNPMOIGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.947765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.55139166
• LogD (pH = 7.4): 0.01519538
• Log P: 0.032896902
• 摩尔折射率: 78.1708 cm^3
• 极化性: 30.359657 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.62
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4