3-{[2-(dimethylsulfamoyl)ethyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 781376
• 分子式: C13H18N2O6S
• 平均质量: 330.35682
• 单一同位素质量: 330.08855731
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(C(=O)O)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N2O6S/c1-15(2)22(19,20)5-4-14-12(16)9-6-10(13(17)18)8-11(7-9)21-3/h6-8H,4-5H2,1-3H3,(H,14,16)(H,17,18)
• InChIKey: MQKQDZRRIGZXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylsulfamoyl)ethyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{[2-(dimethylsulfamoyl)ethyl]carbamoyl}-5-methoxybenzoic acid
• 别名: 3-[({2-[(dimethylamino)sulfonyl]ethyl}amino)carbonyl]-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6472065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4095685
• LogD (pH = 7.4): -3.8857415
• Log P: -0.5597593
• 摩尔折射率: 79.7676 cm^3
• 极化性: 30.867687 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 6