2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 531699
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)Cc2cc3nc([nH]c3cc2)C)cc1)N
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18N4O3S/c1-11-20-15-7-4-13(8-16(15)21-11)9-17(22)19-10-12-2-5-14(6-3-12)25(18,23)24/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)
• InChIKey: NKRATJMQGPZBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC传统名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.215796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.011044855
• LogD (pH = 7.4): 0.73668796
• Log P: 0.76755434
• 摩尔折射率: 94.2062 cm^3
• 极化性: 37.998283 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: -0.18
• LOG S: -2.97
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5