1-(4-methanesulfonylpiperazin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 730143
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2nc(no2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-11-9-19(10-12-20)15(21)8-7-14-17-16(18-24-14)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
• InChIKey: AOTPBEWHOMFQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylpiperazin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-methanesulfonylpiperazin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 1-(methylsulfonyl)-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6006503
• LogD (pH = 7.4): 0.60065037
• Log P: 0.60065037
• 摩尔折射率: 102.9571 cm^3
• 极化性: 36.308258 Å^3
• 极化表面积: 96.61 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: 0
• Log P: 1.5
• LOG S: -3.14
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4