ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 191858
• 分子式: C21H17NO5S
• 平均质量: 395.42838
• 单一同位素质量: 395.08274365
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C21H17NO5S/c1-3-11-9-12-15(10-14(11)23)27-19(21(25)26-4-2)17(18(12)24)20-22-13-7-5-6-8-16(13)28-20/h5-10,23H,3-4H2,1-2H3
• InChIKey: MWNYDKQQWGOZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164247768
• PubChem CID: 5522488

理论计算性质

• Acid pKa: 6.6458755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8436556
• LogD (pH = 7.4): 4.065206
• Log P: 4.873426
• 摩尔折射率: 104.7342 cm^3
• 极化性: 41.083492 Å^3
• 极化表面积: 85.72 Å^2
• 可自由旋转的化学键: 5
• 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