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

• ChemBase编号: 828196
• 分子式: C16H19FN4O4S
• 平均质量: 382.4098632
• 单一同位素质量: 382.11110433
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nc(on2)C2CCC2)CC)c(cc1)F)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19FN4O4S/c1-2-21(9-14-19-15(25-20-14)10-4-3-5-10)16(22)12-8-11(26(18,23)24)6-7-13(12)17/h6-8,10H,2-5,9H2,1H3,(H2,18,23,24)
• InChIKey: UHHLPJFTVDVFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7492434
• LogD (pH = 7.4): 1.746474
• Log P: 1.7492788
• 摩尔折射率: 93.233 cm^3
• 极化性: 35.11483 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: -0.01
• LOG S: -3.29
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6