3-(1H-imidazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide

• ChemBase编号: 568128
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc(c3ncc[nH]3)ccc2)cc1)N
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H16N4O3S/c18-25(23,24)15-6-4-12(5-7-15)11-21-17(22)14-3-1-2-13(10-14)16-19-8-9-20-16/h1-10H,11H2,(H,19,20)(H,21,22)(H2,18,23,24)
• InChIKey: YFZDGSLCOQVHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.215598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6199722
• LogD (pH = 7.4): 1.2552683
• Log P: 1.2843663
• 摩尔折射率: 104.86 cm^3
• 极化性: 36.953842 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: 0.99
• LOG S: -2.64
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5