2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 218734
• 分子式: C18H14N2O4S
• 平均质量: 354.37976
• 单一同位素质量: 354.06742794
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1nccs1
• InChI: InChI=1S/C18H14N2O4S/c1-9-8-23-14-7-15-12(5-11(9)14)10(2)13(17(22)24-15)6-16(21)20-18-19-3-4-25-18/h3-5,7-8H,6H2,1-2H3,(H,19,20,21)
• InChIKey: OIKNZPYBUUCUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164274644
• PubChem CID: 16408685

理论计算性质

• Acid pKa: 10.382495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0525146
• LogD (pH = 7.4): 3.0520794
• Log P: 3.052521
• 摩尔折射率: 93.2954 cm^3
• 极化性: 35.963303 Å^3
• 极化表面积: 81.43 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