ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-6-ethyl-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 191127
• 分子式: C25H21NO8S
• 平均质量: 495.50114
• 单一同位素质量: 495.09878764
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)cc(c(c2)OC(=O)C(=O)OCC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Oc1cc2oc(C(=O)OCC)c(c(=O)c2cc1CC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H21NO8S/c1-4-13-11-14-17(12-16(13)34-25(30)24(29)32-6-3)33-21(23(28)31-5-2)19(20(14)27)22-26-15-9-7-8-10-18(15)35-22/h7-12H,4-6H2,1-3H3
• InChIKey: MPWXLVUWHLBJTR-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]-6-ethyl-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-6-ethyl-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164247037
• PubChem CID: 1593877

理论计算性质

• LogD (pH = 7.4): 5.713215
• Log P: 5.713215
• 摩尔折射率: 125.1983 cm^3
• 极化性: 49.414646 Å^3
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.713215

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds