ethyl 5-hydroxy-7-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromene-2-carboxylate

• ChemBase编号: 182096
• 分子式: C16H13NO5S
• 平均质量: 331.34312
• 单一同位素质量: 331.05144352
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)C)O)C(=O)OCC)c1ncsc1
• Canonical SMILES: CCOC(=O)c1oc2cc(C)cc(c2c(=O)c1c1cscn1)O
• InChI: InChI=1S/C16H13NO5S/c1-3-21-16(20)15-12(9-6-23-7-17-9)14(19)13-10(18)4-8(2)5-11(13)22-15/h4-7,18H,3H2,1-2H3
• InChIKey: AVKSBMOKZPDESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-7-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-7-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromene-2-carboxylate

登记号

• PubChem SID: 164238006
• PubChem CID: 5420818

理论计算性质

• Acid pKa: 8.641199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6054177
• LogD (pH = 7.4): 3.5816848
• Log P: 3.6057293
• 摩尔折射率: 84.4217 cm^3
• 极化性: 31.810362 Å^3
• 极化表面积: 85.72 Å^2
• 可自由旋转的化学键: 4
• 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