2-fluoro-N-{3-[(pyridin-3-yl)amino]propyl}-5-sulfamoylbenzamide

• ChemBase编号: 636043
• 分子式: C15H17FN4O3S
• 平均质量: 352.3838832
• 单一同位素质量: 352.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCNc2cnccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCCNc1cccnc1
• InChI: InChI=1S/C15H17FN4O3S/c16-14-5-4-12(24(17,22)23)9-13(14)15(21)20-8-2-7-19-11-3-1-6-18-10-11/h1,3-6,9-10,19H,2,7-8H2,(H,20,21)(H2,17,22,23)
• InChIKey: AAIRTATVXIDOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[(pyridin-3-yl)amino]propyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-(pyridin-3-ylamino)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-(3-pyridinylamino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39615154
• LogD (pH = 7.4): -0.09601065
• Log P: -0.08691881
• 摩尔折射率: 89.3987 cm^3
• 极化性: 33.577965 Å^3
• 极化表面积: 114.18 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: 3
• Log P: -0.73
• LOG S: -2.46
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 7