ethyl 7-methoxy-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 181571
• 分子式: C17H15NO5S
• 平均质量: 345.3697
• 单一同位素质量: 345.06709359
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC)C(=O)OCC)c1nc(sc1)C
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)ccc2c(=O)c1c1csc(n1)C
• InChI: InChI=1S/C17H15NO5S/c1-4-22-17(20)16-14(12-8-24-9(2)18-12)15(19)11-6-5-10(21-3)7-13(11)23-16/h5-8H,4H2,1-3H3
• InChIKey: KDKGSUZCXQVJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-methoxy-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 7-methoxy-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164237481
• PubChem CID: 728391

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7112644
• LogD (pH = 7.4): 2.7112668
• Log P: 2.7112668
• 摩尔折射率: 88.3035 cm^3
• 极化性: 33.6992 Å^3
• 极化表面积: 74.72 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: Rare Derivatives of Natural Compounds