2-fluoro-N-[2-(pyridin-3-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 769890
• 分子式: C14H14FN3O3S
• 平均质量: 323.3426632
• 单一同位素质量: 323.07399054
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2cnccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1cccnc1
• InChI: InChI=1S/C14H14FN3O3S/c15-13-4-3-11(22(16,20)21)8-12(13)14(19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9H,5,7H2,(H,18,19)(H2,16,20,21)
• InChIKey: HWWOUYURDPIASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(pyridin-3-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(pyridin-3-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50083125
• LogD (pH = 7.4): 0.58774817
• Log P: 0.59175676
• 摩尔折射率: 79.6181 cm^3
• 极化性: 30.58618 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -1.61
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5