ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazole-4-carboxylate

• ChemBase编号: 224980
• 分子式: C20H20N2O7S
• 平均质量: 432.447
• 单一同位素质量: 432.09912199
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C20H20N2O7S/c1-5-28-19(25)13-9-30-20(21-13)22-15(23)8-12-10(2)11-6-7-14(26-3)17(27-4)16(11)29-18(12)24/h6-7,9H,5,8H2,1-4H3,(H,21,22,23)
• InChIKey: OABWOSZUWHATNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164280890
• PubChem CID: 52905535

理论计算性质

• Acid pKa: 10.353345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.610763
• LogD (pH = 7.4): 2.6102974
• Log P: 2.610769
• 摩尔折射率: 108.7414 cm^3
• 极化性: 41.28592 Å^3
• 极化表面积: 113.05 Å^2
• 可自由旋转的化学键: 8
• 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