4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 738760
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCN(Cc3nc(on3)C)CC2)cc1)N
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O4S/c1-11-17-14(18-24-11)10-19-6-8-20(9-7-19)15(21)12-2-4-13(5-3-12)25(16,22)23/h2-5H,6-10H2,1H3,(H2,16,22,23)
• InChIKey: ILCVIHOWCILPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}benzenesulfonamide
• 别名: 4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07296779
• LogD (pH = 7.4): -0.056927968
• Log P: -0.05557045
• 摩尔折射率: 92.3179 cm^3
• 极化性: 35.04177 Å^3
• 极化表面积: 122.63 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: 7
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.27
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 4