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

• ChemBase编号: 514706
• 分子式: C14H17FN4O4S
• 平均质量: 356.3725832
• 单一同位素质量: 356.09545426
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nnc(o2)CC)CC)c(cc1)F)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H17FN4O4S/c1-3-12-17-18-13(23-12)8-19(4-2)14(20)10-7-9(24(16,21)22)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3,(H2,16,21,22)
• InChIKey: MPCCDRRCZYOHMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.020575631
• LogD (pH = 7.4): -0.02326032
• Log P: -0.020541226
• 摩尔折射率: 85.9855 cm^3
• 极化性: 32.184597 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: -0.41
• LOG S: -2.76
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6