5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid

• ChemBase编号: 250992
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCC(=O)Nc1c(cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O5S/c1-11-7-8-14(9-15(11)18(22)23)26(24,25)19-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9,19H,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: RSDZBFQELSNDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid
• IUPAC传统名: 5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid
• 别名: 5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid

登记号

• MDL号: MFCD06366661
• PubChem SID: 164306902
• PubChem CID: 2577231

理论计算性质

• Acid pKa: 3.626269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0430706
• LogD (pH = 7.4): -0.42098653
• Log P: 2.913085
• 摩尔折射率: 99.8543 cm^3
• 极化性: 37.75358 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.01

产品相关信息

• 纯度: 95%