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

• ChemBase编号: 768006
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(no2)C2CCCCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H20N4O4S/c17-25(22,23)13-8-6-12(7-9-13)16(21)18-10-14-19-15(20-24-14)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,18,21)(H2,17,22,23)
• InChIKey: HQFIFFYSXCLKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.948362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8574014
• LogD (pH = 7.4): 1.8562945
• Log P: 1.8574156
• 摩尔折射率: 92.5733 cm^3
• 极化性: 35.337265 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: 1.23
• LOG S: -2.91
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5