N-{[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 756656
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(nc(on1)CC)N1CC(CNS(=O)(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N4O4S/c1-3-16-19-17(20-25-16)21-10-4-5-13(12-21)11-18-26(22,23)15-8-6-14(24-2)7-9-15/h6-9,13,18H,3-5,10-12H2,1-2H3
• InChIKey: AEGIAKHBJLUDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• 别名: N-{[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.245772
• LogD (pH = 7.4): 2.245437
• Log P: 2.2457776
• 摩尔折射率: 99.8743 cm^3
• 极化性: 37.963913 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6