3-{[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 850549
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NC(c1nc(no1)CC)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1onc(n1)CC)C
• InChI: InChI=1S/C16H22N4O4S/c1-4-9-17-15(21)12-7-6-8-13(10-12)25(22,23)20-11(3)16-18-14(5-2)19-24-16/h6-8,10-11,20H,4-5,9H2,1-3H3,(H,17,21)
• InChIKey: QAWNNFYZTQIBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.848261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1335285
• LogD (pH = 7.4): 2.1321354
• Log P: 2.1335466
• 摩尔折射率: 94.6612 cm^3
• 极化性: 36.047047 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7