2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide

• ChemBase编号: 196628
• 分子式: C18H16N2O6S
• 平均质量: 388.39444
• 单一同位素质量: 388.07290724
• SMILES: S(=O)(=O)(c1ccc(NC(=O)COc2cc3oc(=O)cc(c3cc2)C)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H16N2O6S/c1-11-8-18(22)26-16-9-13(4-7-15(11)16)25-10-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-9H,10H2,1H3,(H,20,21)(H2,19,23,24)
• InChIKey: ITFQHTZVSHQYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide

登记号

• PubChem SID: 164252538
• PubChem CID: 1247654

理论计算性质

• Acid pKa: 10.261734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4433923
• LogD (pH = 7.4): 1.4428698
• Log P: 1.443399
• 摩尔折射率: 98.8136 cm^3
• 极化性: 38.042545 Å^3
• 极化表面积: 124.79 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