2-fluoro-N-(oxan-4-yl)-5-sulfamoylbenzamide

• ChemBase编号: 790012
• 分子式: C12H15FN2O4S
• 平均质量: 302.3219032
• 单一同位素质量: 302.07365619
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOCC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC1CCOCC1
• InChI: InChI=1S/C12H15FN2O4S/c13-11-2-1-9(20(14,17)18)7-10(11)12(16)15-8-3-5-19-6-4-8/h1-2,7-8H,3-6H2,(H,15,16)(H2,14,17,18)
• InChIKey: GBTUNSNYJFOJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(oxan-4-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(oxan-4-yl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.551501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24255323
• LogD (pH = 7.4): -0.24522297
• Log P: -0.24251902
• 摩尔折射率: 70.8829 cm^3
• 极化性: 27.472635 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.45
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 3