2-fluoro-N-(1,2-oxazol-3-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 599839
• 分子式: C11H10FN3O4S
• 平均质量: 299.2782032
• 单一同位素质量: 299.03760504
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nocc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1nocc1
• InChI: InChI=1S/C11H10FN3O4S/c12-10-2-1-8(20(13,17)18)5-9(10)11(16)14-6-7-3-4-19-15-7/h1-5H,6H2,(H,14,16)(H2,13,17,18)
• InChIKey: IRUKRKATIJFITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(1,2-oxazol-3-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(1,2-oxazol-3-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(isoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.550626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.033249084
• LogD (pH = 7.4): -0.035924103
• Log P: -0.03321471
• 摩尔折射率: 67.9398 cm^3
• 极化性: 25.807955 Å^3
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.25
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4