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

• ChemBase编号: 625214
• 分子式: C16H13FN4O4S
• 平均质量: 376.3622232
• 单一同位素质量: 376.06415414
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2oc(nn2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H13FN4O4S/c17-13-7-6-11(26(18,23)24)8-12(13)15(22)19-9-14-20-21-16(25-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,22)(H2,18,23,24)
• InChIKey: IKXIYZSDINALDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6001101
• LogD (pH = 7.4): 0.5974318
• Log P: 0.60014445
• 摩尔折射率: 102.3742 cm^3
• 极化性: 35.068817 Å^3
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.27
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5