2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid

• ChemBase编号: 5629
• 分子式: C14H9NO7S
• 平均质量: 335.28876
• 单一同位素质量: 335.00997263
• SMILES: c12c3C(=O)N(CC(=O)O)S(=O)(=O)c3c(C(=O)O)cc1cccc2
• Canonical SMILES: OC(=O)CN1C(=O)c2c(S1(=O)=O)c(cc1c2cccc1)C(=O)O
• InChI: InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
• InChIKey: ZTJGXDGAXGWOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid
• IUPAC传统名: 2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid
• 别名: 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE

登记号

• PubChem SID: 160969056; 99444471
• PubChem CID: 11660035

理论计算性质

JChem

• Acid pKa: 1.7993042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.999184
• LogD (pH = 7.4): -6.2077475
• Log P: 0.79753256
• 摩尔折射率: 77.082 cm^3
• 极化性: 30.769796 Å^3
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -3.32
• 溶解度: 1.62e-01 g/l

详细说明

DrugBank - DB08000

Drug information: experimental