5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

• ChemBase编号: 4940
• 分子式: C20H16BrNO5S
• 平均质量: 462.31374
• 单一同位素质量: 460.99325562
• SMILES: s1c(c(c(c1c1cc(ccc1)NCc1ccccc1)Br)OCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NCc1ccccc1
• InChI: InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
• InChIKey: XEQPGVUGYAUMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
• 别名: 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 99443760; 160968372
• PubChem CID: 17758920

理论计算性质

JChem

• Acid pKa: 2.9338613
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0135515
• LogD (pH = 7.4): -1.8472953
• Log P: 3.615282
• 摩尔折射率: 110.1014 cm^3
• 极化性: 42.562263 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.3
• LOG S: -5.73
• 溶解度: 8.68e-04 g/l

详细说明

DrugBank - DB07289

Drug information: experimental