2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

• ChemBase编号: 6223
• 分子式: C16H17N2OS+
• 平均质量: 285.38398
• 单一同位素质量: 285.10615917
• SMILES: c1(ccc(cc1)c1[n+](c2c(s1)cc(cc2)O)C)N(C)C
• Canonical SMILES: Oc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
• InChIKey: NOVJJPLRUMZSDK-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
• 别名: 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

登记号

• PubChem SID: 160969648; 99445086
• PubChem CID: 24832019

理论计算性质

JChem

• Acid pKa: 8.930783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.44933003
• LogD (pH = 7.4): -0.4585221
• Log P: -0.44596052
• 摩尔折射率: 94.11 cm^3
• 极化性: 33.376156 Å^3
• 极化表面积: 27.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -5.13
• 溶解度: 2.40e-03 g/l

详细说明

DrugBank - DB08615

Drug information: experimental