N-benzyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 767403
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(on2)C)CC1)NCc1ccccc1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H21N5O3S/c1-13-17-15(18-23-13)12-19-7-9-20(10-8-19)24(21,22)16-11-14-5-3-2-4-6-14/h2-6,16H,7-12H2,1H3
• InChIKey: HQKKVSXONBSNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-sulfonamide
• 别名: N-benzyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.983696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6141689
• LogD (pH = 7.4): 0.6211759
• Log P: 0.62137073
• 摩尔折射率: 91.3745 cm^3
• 极化性: 35.52786 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.32
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4