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

• ChemBase编号: 455243
• 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)N(Cc2nnc(o2)CC)C(C)C)c(cc1)F)N
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C(C)C
• InChI: InChI=1S/C15H19FN4O4S/c1-4-13-18-19-14(24-13)8-20(9(2)3)15(21)11-7-10(25(17,22)23)5-6-12(11)16/h5-7,9H,4,8H2,1-3H3,(H2,17,22,23)
• InChIKey: IBOCEJBOKKNZFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.548759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39599937
• LogD (pH = 7.4): 0.3933128
• Log P: 0.3960338
• 摩尔折射率: 90.4043 cm^3
• 极化性: 33.999676 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: -0.06
• LOG S: -3.16
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6