2-fluoro-N-(2-hydroxyethyl)-5-sulfamoyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 325892
• 分子式: C13H14FN3O4S2
• 平均质量: 359.3963632
• 单一同位素质量: 359.04097616
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nccs2)CCO)c(cc1)F)N
• Canonical SMILES: OCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1nccs1
• InChI: InChI=1S/C13H14FN3O4S2/c14-11-2-1-9(23(15,20)21)7-10(11)13(19)17(4-5-18)8-12-16-3-6-22-12/h1-3,6-7,18H,4-5,8H2,(H2,15,20,21)
• InChIKey: QKLYRFOYQYUJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-hydroxyethyl)-5-sulfamoyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-(2-hydroxyethyl)-5-sulfamoyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.548981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21392658
• LogD (pH = 7.4): -0.21642075
• Log P: -0.21369871
• 摩尔折射率: 82.7444 cm^3
• 极化性: 31.895 Å^3
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.73
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 6