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

• ChemBase编号: 372434
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-4-14-19-15(24-20-14)9-10-17-25(22,23)13-7-5-12(6-8-13)16(21)18-11(2)3/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: PPYMGVNTDQALIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7171005
• LogD (pH = 7.4): 1.7158544
• Log P: 1.7171166
• 摩尔折射率: 94.7615 cm^3
• 极化性: 36.048637 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: 1.34
• LOG S: -3.02
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7