3-[3-(aminomethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 778331
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CN)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1)CN)C(=O)O
• InChI: InChI=1S/C17H20N2O5S/c1-24-6-5-19-25(22,23)16-9-14(8-15(10-16)17(20)21)13-4-2-3-12(7-13)11-18/h2-4,7-10,19H,5-6,11,18H2,1H3,(H,20,21)
• InChIKey: GHBLCTVMSYMRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(aminomethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[3-(aminomethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3'-(aminomethyl)-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6643202
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0811666
• LogD (pH = 7.4): -1.0803998
• Log P: -1.0778296
• 摩尔折射率: 95.0219 cm^3
• 极化性: 38.45568 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 7