N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 771270
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1nc(no1)CC)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: CCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-2-15-19-16(25-20-15)12-18-26(23,24)14-8-6-7-13(11-14)17(22)21-9-4-3-5-10-21/h6-8,11,18H,2-5,9-10,12H2,1H3
• InChIKey: RUQJGPPUWZECPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.855154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7969396
• LogD (pH = 7.4): 1.7955682
• Log P: 1.7969573
• 摩尔折射率: 97.9334 cm^3
• 极化性: 37.16332 Å^3
• 极化表面积: 105.4 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: 1
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5