2-fluoro-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 611367
• 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)NCCNc2ncccc2C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCNc1ncccc1C
• InChI: InChI=1S/C15H17FN4O3S/c1-10-3-2-6-18-14(10)19-7-8-20-15(21)12-9-11(24(17,22)23)4-5-13(12)16/h2-6,9H,7-8H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
• InChIKey: VTRLRVGNXWHQFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5531025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2918819
• LogD (pH = 7.4): 0.7878263
• Log P: 0.9610004
• 摩尔折射率: 89.888 cm^3
• 极化性: 33.505672 Å^3
• 极化表面积: 114.18 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: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 6