2-fluoro-N-(2-methoxyethyl)-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 372743
• 分子式: C15H17FN2O4S2
• 平均质量: 372.4348832
• 单一同位素质量: 372.06137725
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cscc2)CCOC)c(cc1)F)N
• Canonical SMILES: COCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cscc1
• InChI: InChI=1S/C15H17FN2O4S2/c1-22-6-5-18(9-11-4-7-23-10-11)15(19)13-8-12(24(17,20)21)2-3-14(13)16/h2-4,7-8,10H,5-6,9H2,1H3,(H2,17,20,21)
• InChIKey: IIKGBYRKXLNKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-methoxyethyl)-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-(2-methoxyethyl)-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2-methoxyethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.549139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4778762
• LogD (pH = 7.4): 1.4751918
• Log P: 1.4779105
• 摩尔折射率: 90.066 cm^3
• 极化性: 34.580486 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.49
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7