4-(2-{[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoic acid

• ChemBase编号: 228392
• 分子式: C27H28N4O6S2
• 平均质量: 568.66442
• 单一同位素质量: 568.14502664
• SMILES: c1(n(c2c(n1)cc(S(=O)(=O)N(CC)CC)cc2)c1c(OC)cccc1)SCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)Nc2ccc(cc2)C(=O)O)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C27H28N4O6S2/c1-4-30(5-2)39(35,36)20-14-15-22-21(16-20)29-27(31(22)23-8-6-7-9-24(23)37-3)38-17-25(32)28-19-12-10-18(11-13-19)26(33)34/h6-16H,4-5,17H2,1-3H3,(H,28,32)(H,33,34)
• InChIKey: WUWWVAYHWOTFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoic acid
• IUPAC传统名: 4-(2-{[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoic acid
• 别名: 4-{2-[5-Diethylsulfamoyl-1-(2-methoxy-phenyl)-1H-benzoimidazol-2-ylsulfanyl]-acetylamino}-benzoic acid

登记号

• MDL号: MFCD03485951
• PubChem SID: 164284302
• PubChem CID: 3540589

理论计算性质

• Acid pKa: 4.164091
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7943912
• LogD (pH = 7.4): 1.0462981
• Log P: 4.055906
• 摩尔折射率: 161.8717 cm^3
• 极化性: 59.956963 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.577

产品相关信息

• 纯度: 95%