3-{[2-(3,4-dimethoxyphenyl)ethyl]sulfamoyl}benzoic acid

• ChemBase编号: 76722
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: S(=O)(=O)(c1cccc(c1)C(=O)O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNS(=O)(=O)c2cccc(c2)C(=O)O)ccc1OC
• InChI: InChI=1S/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20)
• InChIKey: KFXRJLCUOYZYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dimethoxyphenyl)ethyl]sulfamoyl}benzoic acid
• IUPAC传统名: 3-{[2-(3,4-dimethoxyphenyl)ethyl]sulfamoyl}benzoic acid
• 别名: 3-{[(3,4-Dimethoxyphenethyl)amino]sulphonyl}benzoic acid; 3-{N-[2-(3,4-Dimethoxyphenyl)ethyl]sulphamoyl}benzoic acid

登记号

• MDL号: MFCD03768209
• PubChem SID: 162041625
• PubChem CID: 1263683

理论计算性质

• Acid pKa: 3.745396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40337458
• LogD (pH = 7.4): -1.1288633
• Log P: 2.1583273
• 摩尔折射率: 92.6628 cm^3
• 极化性: 36.307076 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant