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

• ChemBase编号: 217119
• 分子式: C21H24N2O7S
• 平均质量: 448.48946
• 单一同位素质量: 448.13042212
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)COc1cc2c(C(=O)CC(O2)(C)C)c(c1)O)N
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C21H24N2O7S/c1-21(2)11-17(25)20-16(24)9-14(10-18(20)30-21)29-12-19(26)23-8-7-13-3-5-15(6-4-13)31(22,27)28/h3-6,9-10,24H,7-8,11-12H2,1-2H3,(H,23,26)(H2,22,27,28)
• InChIKey: AVRYCXOFHOCUBP-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-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

登记号

• PubChem SID: 164273029
• PubChem CID: 16407242

理论计算性质

• Acid pKa: 9.715218
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7113354
• LogD (pH = 7.4): 1.709348
• Log P: 1.7113608
• 摩尔折射率: 112.8944 cm^3
• 极化性: 44.359325 Å^3
• 极化表面积: 145.02 Å^2
• 可自由旋转的化学键: 7
• 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