3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase编号: 191138
• 分子式: C18H11NO5S
• 平均质量: 353.34864
• 单一同位素质量: 353.03579346
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)O)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(C)c(O)ccc2c(=O)c1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H11NO5S/c1-8-11(20)7-6-9-14(21)13(16(18(22)23)24-15(8)9)17-19-10-4-2-3-5-12(10)25-17/h2-7,20H,1H3,(H,22,23)
• InChIKey: ZHQHAIICYXQHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid

登记号

• PubChem SID: 164247048
• PubChem CID: 5522932

理论计算性质

• Acid pKa: 1.6394246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25701597
• LogD (pH = 7.4): -0.4721499
• Log P: 3.6928217
• 摩尔折射率: 90.6155 cm^3
• 极化性: 35.328705 Å^3
• 极化表面积: 96.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds