N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 382658
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc[nH]c2)c(cc1)C)N
• Canonical SMILES: O=C(c1cc(ccc1C)S(=O)(=O)N)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O3S/c1-9-2-3-11(21(14,19)20)6-12(9)13(18)16-5-4-10-7-15-8-17-10/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,16,18)(H2,14,19,20)
• InChIKey: FSGLKFVFYZDNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.190706
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6976044
• LogD (pH = 7.4): 0.03885377
• Log P: 0.091502056
• 摩尔折射率: 78.9768 cm^3
• 极化性: 30.36025 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.53
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5