{5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso

• ChemBase编号: 1934
• 分子式: C25H27N4O4S
• 平均质量: 479.57128
• 单一同位素质量: 479.17530136
• SMILES: CCOc1ccccc1Sc1ccc(cc1[N](=O)O)c1ccnc(c1)N1CCN(CC1)C(=O)C
• Canonical SMILES: CCOc1ccccc1Sc1ccc(cc1[N](=O)O)c1ccnc(c1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
• InChIKey: DMYWMMGDMOATRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso
• IUPAC传统名: 5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso
• 别名: 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

登记号

• PubChem SID: 160965389; 46504944
• PubChem CID: 0

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• 摩尔折射率: 135.4388 cm^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.43
• 溶解度: 1.77e-02 g/l

详细说明

DrugBank - DB02177

Drug information: experimental