ethyl 2-{[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 182897
• 分子式: C17H15NO5S
• 平均质量: 345.3697
• 单一同位素质量: 345.06709359
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)C)OCC(=O)OCC)c1ncsc1
• Canonical SMILES: Cc1cc2c(cc1OCC(=O)OCC)occ(c2=O)c1cscn1
• InChI: InChI=1S/C17H15NO5S/c1-3-21-16(19)7-23-14-5-15-11(4-10(14)2)17(20)12(6-22-15)13-8-24-9-18-13/h4-6,8-9H,3,7H2,1-2H3
• InChIKey: YUYWJNKONKWHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164238807
• PubChem CID: 854608

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7186465
• LogD (pH = 7.4): 2.718647
• Log P: 2.718647
• 摩尔折射率: 87.6833 cm^3
• 极化性: 33.70429 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 6
• 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