2-fluoro-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-sulfamoylbenzamide

• ChemBase编号: 478461
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1cc(S(=O)(=O)N)ccc1F)C
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H17FN4O3S/c1-11-15(22-8-4-3-5-16(22)20-11)10-21(2)17(23)13-9-12(26(19,24)25)6-7-14(13)18/h3-9H,10H2,1-2H3,(H2,19,24,25)
• InChIKey: ZZXMNMZTZUXLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.549687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.088037
• LogD (pH = 7.4): 0.5574238
• Log P: 0.582119
• 摩尔折射率: 96.2641 cm^3
• 极化性: 36.196964 Å^3
• 极化表面积: 97.77 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: 1
• Log P: 0.2
• LOG S: -3.42
• 极化表面积: 97.77 Å^2
• 可自由旋转的化学键: 4