3-(1,2-benzothiazol-3-yl)-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 161233
• 分子式: C28H24ClN5OS2
• 平均质量: 546.10606
• 单一同位素质量: 545.11108009
• SMILES: c1(CCN2CCN(CC2)c2nsc3c2cccc3)cc2c(cc1Cl)NC(=O)C2c1c2c(sn1)cccc2
• Canonical SMILES: Clc1cc2NC(=O)C(c2cc1CCN1CCN(CC1)c1nsc2c1cccc2)c1nsc2c1cccc2
• InChI: InChI=1S/C28H24ClN5OS2/c29-21-16-22-20(25(28(35)30-22)26-18-5-1-3-7-23(18)36-31-26)15-17(21)9-10-33-11-13-34(14-12-33)27-19-6-2-4-8-24(19)37-32-27/h1-8,15-16,25H,9-14H2,(H,30,35)
• InChIKey: WMWHMDQKVMOIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-benzothiazol-3-yl)-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(1,2-benzothiazol-3-yl)-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydroindol-2-one
• 别名: 3-(1,2-Benzisothiazol-3-yl)-5-[2-[4-(1,2-benzisothiazol-3yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one; Ziprasidone Impurity E; 3-(1,2-Benzisothiazolyl) Ziprasidone(Ziprasidone Impurity E)

登记号

• CAS号: 1159977-04-4
• PubChem SID: 162255368
• PubChem CID: 46780660

理论计算性质

• Acid pKa: 12.35936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8495913
• LogD (pH = 7.4): 6.26341
• Log P: 6.4318833
• 摩尔折射率: 153.1976 cm^3
• 极化性: 59.025814 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B197875

Ziprasidone impurity E.