N-(2-methylphenyl)-2-{2-[4-(methylsulfamoyl)phenyl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 789995
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S(=O)(=O)(c1ccc(c2n(CC(=O)Nc3c(C)cccc3)ccn2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H20N4O3S/c1-14-5-3-4-6-17(14)22-18(24)13-23-12-11-21-19(23)15-7-9-16(10-8-15)27(25,26)20-2/h3-12,20H,13H2,1-2H3,(H,22,24)
• InChIKey: DEUQNTPHJQDUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-{2-[4-(methylsulfamoyl)phenyl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: N-(2-methylphenyl)-2-{2-[4-(methylsulfamoyl)phenyl]imidazol-1-yl}acetamide
• 别名: 2-(2-{4-[(methylamino)sulfonyl]phenyl}-1H-imidazol-1-yl)-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8500534
• LogD (pH = 7.4): 2.3427649
• Log P: 2.3586354
• 摩尔折射率: 115.4688 cm^3
• 极化性: 40.763973 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5