N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 518143
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3nc(n(c3cc2)C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H17FN4O3S/c1-10-21-15-7-11(3-6-16(15)22(10)2)9-20-17(23)13-8-12(26(19,24)25)4-5-14(13)18/h3-8H,9H2,1-2H3,(H,20,23)(H2,19,24,25)
• InChIKey: SWCSILRMFVFLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.55133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4947197
• LogD (pH = 7.4): 1.1291082
• Log P: 1.153767
• 摩尔折射率: 95.2679 cm^3
• 极化性: 37.40913 Å^3
• 极化表面积: 107.08 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: 2
• Log P: 1.39
• LOG S: -3.13
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4