2-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 702506
• 分子式: C14H11FN4O5S
• 平均质量: 366.3243432
• 单一同位素质量: 366.04341869
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(on2)c2occc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H11FN4O5S/c15-10-4-3-8(25(16,21)22)6-9(10)13(20)17-7-12-18-14(24-19-12)11-2-1-5-23-11/h1-6H,7H2,(H,17,20)(H2,16,21,22)
• InChIKey: VOGRIZVBHZPPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.5501375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9273718
• LogD (pH = 7.4): 0.92460907
• Log P: 0.9274072
• 摩尔折射率: 94.6393 cm^3
• 极化性: 32.10675 Å^3
• 极化表面积: 141.32 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: 7
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 141.32 Å^2
• 可自由旋转的化学键: 5