3-({4-[(carboxymethyl)carbamoyl]phenyl}sulfamoyl)-4-methoxybenzoic acid

• ChemBase编号: 244615
• 分子式: C17H16N2O8S
• 平均质量: 408.38254
• 单一同位素质量: 408.06273648
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H16N2O8S/c1-27-13-7-4-11(17(23)24)8-14(13)28(25,26)19-12-5-2-10(3-6-12)16(22)18-9-15(20)21/h2-8,19H,9H2,1H3,(H,18,22)(H,20,21)(H,23,24)
• InChIKey: RFQYDFUCFUAZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(carboxymethyl)carbamoyl]phenyl}sulfamoyl)-4-methoxybenzoic acid
• IUPAC传统名: 3-{[4-(carboxymethylcarbamoyl)phenyl]sulfamoyl}-4-methoxybenzoic acid
• 别名: 3-{[(4-{[(carboxymethyl)amino]carbonyl}phenyl)amino]sulfonyl}-4-methoxybenzoic acid

登记号

• MDL号: MFCD06379332
• PubChem SID: 164300525
• PubChem CID: 2450297

理论计算性质

• Acid pKa: 3.081114
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.3005733
• LogD (pH = 7.4): -6.538508
• Log P: 0.51312244
• 摩尔折射率: 96.6693 cm^3
• 极化性: 37.31229 Å^3
• 极化表面积: 159.1 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

• 疏水性(logP): 0.955

产品相关信息

• 纯度: 95%