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

• ChemBase编号: 339423
• 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)NCc2nc(no2)C2CCCCC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H19FN4O4S/c17-13-7-6-11(26(18,23)24)8-12(13)16(22)19-9-14-20-15(21-25-14)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,22)(H2,18,23,24)
• InChIKey: VRCOBYRPUXPJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.004351
• LogD (pH = 7.4): 2.0015872
• Log P: 2.0043862
• 摩尔折射率: 92.7897 cm^3
• 极化性: 35.11472 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: 1.28
• LOG S: -3.08
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5