2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 222186
• 分子式: C17H17N3O5S
• 平均质量: 375.39898
• 单一同位素质量: 375.08889166
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1sc(nn1)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H17N3O5S/c1-8-11(7-14(21)18-17-20-19-9(2)26-17)16(22)25-13-6-10(23-3)5-12(24-4)15(8)13/h5-6H,7H2,1-4H3,(H,18,20,21)
• InChIKey: UYRZZZJEBAJVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

登记号

• PubChem SID: 164278096
• PubChem CID: 39377755

理论计算性质

• Acid pKa: 10.170292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3039412
• LogD (pH = 7.4): 1.3032367
• Log P: 1.3039517
• 摩尔折射率: 96.903 cm^3
• 极化性: 35.87288 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 5
• 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