ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 6150
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: C1(=Nc2c(cccc2)SC1)N1CCN(CC1)c1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)N1CCN(CC1)C1=Nc2c(SC1)cccc2
• InChI: InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: AQJQFCRTSWIUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
• 别名: 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER

登记号

• PubChem SID: 99445011; 160969575
• PubChem CID: 5189

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.95365
• LogD (pH = 7.4): 3.267824
• Log P: 3.2738523
• 摩尔折射率: 107.3825 cm^3
• 极化性: 39.633144 Å^3
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -3.52
• 溶解度: 1.18e-01 g/l

详细说明

DrugBank - DB08540

Drug information: experimental