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

• ChemBase编号: 556804
• 分子式: C15H19FN4O4S
• 平均质量: 370.3991632
• 单一同位素质量: 370.11110433
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2nc(no2)CC(C)C)C)c(cc1)F)N
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(ccc1F)S(=O)(=O)N)C)C
• InChI: InChI=1S/C15H19FN4O4S/c1-8(2)6-13-19-15(24-20-13)9(3)18-14(21)11-7-10(25(17,22)23)4-5-12(11)16/h4-5,7-9H,6H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: FCJDRUVFDACURT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.55014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.930072
• LogD (pH = 7.4): 1.9273092
• Log P: 1.9301072
• 摩尔折射率: 89.8579 cm^3
• 极化性: 33.9994 Å^3
• 极化表面积: 128.18 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.74
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 6