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

• ChemBase编号: 5628
• 分子式: C16H11NO9S
• 平均质量: 393.32484
• 单一同位素质量: 393.01545194
• SMILES: c12ccccc1c1C(=O)N(CC(=O)O)S(=O)(=O)c1c(C(=O)OCC(=O)O)c2
• Canonical SMILES: OC(=O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(C2=O)CC(=O)O
• InChI: InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
• InChIKey: IXLBOIRSEDMRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carbonyloxy]acetic 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-carbonyloxy]acetic acid
• 别名: {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID

登记号

• PubChem SID: 99444470; 160969055
• PubChem CID: 11494891

理论计算性质

JChem

• Acid pKa: 2.4998167
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.658329
• LogD (pH = 7.4): -6.36646
• Log P: 0.6214099
• 摩尔折射率: 87.9357 cm^3
• 极化性: 35.31486 Å^3
• 极化表面积: 155.35 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: 0.69
• LOG S: -3.63
• 溶解度: 9.25e-02 g/l

详细说明

DrugBank - DB07999

Drug information: experimental