5-heptyl-6-hydroxy-4,7-dihydro-1,3-benzothiazole-4,7-dione

• ChemBase编号: 5277
• 分子式: C14H17NO3S
• 平均质量: 279.35468
• 单一同位素质量: 279.09291441
• SMILES: OC1=C(C(=O)c2c(scn2)C1=O)CCCCCCC
• Canonical SMILES: CCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2
• InChI: InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,17H,2-7H2,1H3
• InChIKey: CAPIRLKYURUNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-heptyl-6-hydroxy-4,7-dihydro-1,3-benzothiazole-4,7-dione
• IUPAC传统名: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione
• 别名: 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE

登记号

• PubChem SID: 99444107; 160968706
• PubChem CID: 5288033

理论计算性质

JChem

• Acid pKa: 6.93323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1999822
• LogD (pH = 7.4): 2.621761
• Log P: 3.2157052
• 摩尔折射率: 74.7342 cm^3
• 极化性: 28.192764 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -4.27
• 溶解度: 1.48e-02 g/l

详细说明

DrugBank - DB07636

Drug information: experimental