ethyl 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-1,3-thiazole-4-carboxylate

• ChemBase编号: 224991
• 分子式: C19H18N2O6S
• 平均质量: 402.42102
• 单一同位素质量: 402.08855731
• SMILES: c1(nc(NC(=O)COc2cc3oc(=O)c(c(c3cc2)C)C)sc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H18N2O6S/c1-4-25-18(24)14-9-28-19(20-14)21-16(22)8-26-12-5-6-13-10(2)11(3)17(23)27-15(13)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,21,22)
• InChIKey: RUPFVPDOMPTTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164280901
• PubChem CID: 52905546

理论计算性质

• Acid pKa: 10.423434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1220918
• LogD (pH = 7.4): 3.1217058
• Log P: 3.1220968
• 摩尔折射率: 102.0964 cm^3
• 极化性: 38.729797 Å^3
• 极化表面积: 103.82 Å^2
• 可自由旋转的化学键: 7
• 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