N-[(2-ethoxypyridin-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 748916
• 分子式: C15H16FN3O4S
• 平均质量: 353.3686432
• 单一同位素质量: 353.08455523
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(nccc2)OCC)c(cc1)F)N
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H16FN3O4S/c1-2-23-15-10(4-3-7-18-15)9-19-14(20)12-8-11(24(17,21)22)5-6-13(12)16/h3-8H,2,9H2,1H3,(H,19,20)(H2,17,21,22)
• InChIKey: GHKKBTJJYOXSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0960444
• LogD (pH = 7.4): 1.0939751
• Log P: 1.0966898
• 摩尔折射率: 86.3884 cm^3
• 极化性: 33.143032 Å^3
• 极化表面积: 111.38 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 6