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

• ChemBase编号: 216187
• 分子式: C19H20N2O7S
• 平均质量: 420.4363
• 单一同位素质量: 420.09912199
• SMILES: S(=O)(=O)(c1ccc(NC(=O)COc2cc3c(C(=O)CC(O3)(C)C)c(c2)O)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C19H20N2O7S/c1-19(2)9-15(23)18-14(22)7-12(8-16(18)28-19)27-10-17(24)21-11-3-5-13(6-4-11)29(20,25)26/h3-8,22H,9-10H2,1-2H3,(H,21,24)(H2,20,25,26)
• InChIKey: BELDXALZBZBVSZ-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-(4-sulfamoylphenyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide

登记号

• PubChem SID: 164272097
• PubChem CID: 16406624

理论计算性质

• Acid pKa: 9.726626
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7157701
• LogD (pH = 7.4): 1.7138298
• Log P: 1.7157949
• 摩尔折射率: 105.0852 cm^3
• 极化性: 40.693077 Å^3
• 极化表面积: 145.02 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