2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 216468
• 分子式: C16H16N2O5S
• 平均质量: 348.37364
• 单一同位素质量: 348.07799262
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1nccs1)(C)C
• Canonical SMILES: O=C(Nc1nccs1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C16H16N2O5S/c1-16(2)7-11(20)14-10(19)5-9(6-12(14)23-16)22-8-13(21)18-15-17-3-4-24-15/h3-6,19H,7-8H2,1-2H3,(H,17,18,21)
• InChIKey: ZIOGWQIBEZWNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164272378
• PubChem CID: 8016128

理论计算性质

• Acid pKa: 9.7787485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4527833
• LogD (pH = 7.4): 2.4510236
• Log P: 2.452807
• 摩尔折射率: 87.609 cm^3
• 极化性: 33.21232 Å^3
• 极化表面积: 97.75 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: Derivatives & analogs of Natural Compounds