4-methanesulfonyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 764797
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(N3C(=O)OCC3)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C15H20N4O5S/c1-25(22,23)18-8-6-17(7-9-18)14(20)16-12-4-2-3-5-13(12)19-10-11-24-15(19)21/h2-5H,6-11H2,1H3,(H,16,20)
• InChIKey: QTQUGPDPUPEQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(methylsulfonyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.141368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.556642
• LogD (pH = 7.4): -0.5566493
• Log P: -0.5566419
• 摩尔折射率: 90.9469 cm^3
• 极化性: 35.134186 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2