ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-8-methyl-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 190749
• 分子式: C24H19NO8S
• 平均质量: 481.47456
• 单一同位素质量: 481.08313757
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(=O)OCC
• InChI: InChI=1S/C24H19NO8S/c1-4-30-22(27)20-17(21-25-14-8-6-7-9-16(14)34-21)18(26)13-10-11-15(12(3)19(13)33-20)32-24(29)23(28)31-5-2/h6-11H,4-5H2,1-3H3
• InChIKey: TZRJJDOHTSAZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-8-methyl-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-8-methyl-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164246659
• PubChem CID: 1612323

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2686462
• LogD (pH = 7.4): 5.2686462
• Log P: 5.2686462
• 摩尔折射率: 120.5973 cm^3
• 极化性: 47.584972 Å^3
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds