N-cyclohexyl-3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 563662
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1cc(C(=O)NC2CCCCC2)ccc1
• Canonical SMILES: Cc1nnc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-12-20-21-16(25-12)11-18-26(23,24)15-9-5-6-13(10-15)17(22)19-14-7-3-2-4-8-14/h5-6,9-10,14,18H,2-4,7-8,11H2,1H3,(H,19,22)
• InChIKey: KMFFTHNWVCVXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclohexyl-3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclohexyl-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.857518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57866645
• LogD (pH = 7.4): 0.5773444
• Log P: 0.57868356
• 摩尔折射率: 97.4078 cm^3
• 极化性: 37.164127 Å^3
• 极化表面积: 114.19 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: 1.77
• LOG S: -3.47
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5