2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 219151
• 分子式: C15H12N2O4S
• 平均质量: 316.33178
• 单一同位素质量: 316.05177787
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1nccs1
• InChI: InChI=1S/C15H12N2O4S/c1-8-10-3-2-9(18)6-12(10)21-14(20)11(8)7-13(19)17-15-16-4-5-22-15/h2-6,18H,7H2,1H3,(H,16,17,19)
• InChIKey: RWBQOTFFHZCOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164275061
• PubChem CID: 16409069

理论计算性质

• Acid pKa: 7.765759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0740762
• LogD (pH = 7.4): 1.9218994
• Log P: 2.076411
• 摩尔折射率: 81.394 cm^3
• 极化性: 30.489527 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3
• 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