4-(5-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 844491
• 分子式: C16H21N5O5S
• 平均质量: 395.43344
• 单一同位素质量: 395.1263398
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(no2)c2ccc(C(=O)O)cc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H21N5O5S/c1-19(2)27(24,25)21-9-7-20(8-10-21)11-14-17-15(18-26-14)12-3-5-13(6-4-12)16(22)23/h3-6H,7-11H2,1-2H3,(H,22,23)
• InChIKey: CYEGQNCCCBIZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-[5-({4-[(dimethylamino)sulfonyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.663584
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.3133763
• LogD (pH = 7.4): -2.782606
• Log P: -0.8119714
• 摩尔折射率: 109.7015 cm^3
• 极化性: 38.67618 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.02
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4