N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 557713
• 分子式: C15H17FN4O4S
• 平均质量: 368.3832832
• 单一同位素质量: 368.09545426
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCc2nc(on2)C2CC2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H17FN4O4S/c1-20(7-6-13-18-14(24-19-13)9-2-3-9)15(21)11-8-10(25(17,22)23)4-5-12(11)16/h4-5,8-9H,2-3,6-7H2,1H3,(H2,17,22,23)
• InChIKey: IQRYURWGIUMRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1700006
• LogD (pH = 7.4): 1.1672368
• Log P: 1.170036
• 摩尔折射率: 88.5828 cm^3
• 极化性: 33.300198 Å^3
• 极化表面积: 119.39 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: 1
• Log P: -1.33
• LOG S: -2.06
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6