N-(5-fluoropyridin-3-yl)-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 631494
• 分子式: C16H13FN4O4S
• 平均质量: 376.3622232
• 单一同位素质量: 376.06415414
• SMILES: S(=O)(=O)(NCc1oncc1)c1cc(C(=O)Nc2cc(F)cnc2)ccc1
• Canonical SMILES: Fc1cncc(c1)NC(=O)c1cccc(c1)S(=O)(=O)NCc1ccno1
• InChI: InChI=1S/C16H13FN4O4S/c17-12-7-13(9-18-8-12)21-16(22)11-2-1-3-15(6-11)26(23,24)20-10-14-4-5-19-25-14/h1-9,20H,10H2,(H,21,22)
• InChIKey: HYYZQSQIRVMNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoropyridin-3-yl)-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(5-fluoropyridin-3-yl)-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide
• 别名: N-(5-fluoropyridin-3-yl)-3-{[(isoxazol-5-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.833774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82877004
• LogD (pH = 7.4): 0.827469
• Log P: 0.8288866
• 摩尔折射率: 92.6377 cm^3
• 极化性: 34.5759 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.74
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5