2-fluoro-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 649656
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ccncc2)CCOC)c(cc1)F)N
• Canonical SMILES: COCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1ccncc1
• InChI: InChI=1S/C16H18FN3O4S/c1-24-9-8-20(11-12-4-6-19-7-5-12)16(21)14-10-13(25(18,22)23)2-3-15(14)17/h2-7,10H,8-9,11H2,1H3,(H2,18,22,23)
• InChIKey: TYBPRDFJIQVPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.549153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3701614
• LogD (pH = 7.4): 0.47545797
• Log P: 0.47979614
• 摩尔折射率: 90.8033 cm^3
• 极化性: 34.97681 Å^3
• 极化表面积: 102.59 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.15
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 7