4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 245467
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2c(c(c([nH]2)C)C(=O)C)CC)c(cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1[nH]c(c(c1CC)C(=O)C)C)O)CC
• InChI: InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
• InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
• 别名: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

登记号

• MDL号: MFCD23144071
• PubChem SID: 164301377
• PubChem CID: 52670832

理论计算性质

• Acid pKa: 7.5707793
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2400043
• LogD (pH = 7.4): 2.02204
• Log P: 2.2436483
• 摩尔折射率: 114.8519 cm^3
• 极化性: 43.057186 Å^3
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 3.268

产品相关信息

• 纯度: 95%