2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid

• ChemBase编号: 5712
• 分子式: C16H12BrF2NO3S
• 平均质量: 416.2371864
• 单一同位素质量: 414.96893269
• SMILES: c1c(c(ccc1F)C(=S)NCc1ccc(Br)cc1F)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(cc1F)Br
• InChI: InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
• InChIKey: JCZUIWYXULSXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid
• IUPAC传统名: 2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxyacetic acid
• 别名: IDD594

登记号

• PubChem SID: 160969139; 99444555
• PubChem CID: 4369325

理论计算性质

JChem

• Acid pKa: 3.2980003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8516202
• LogD (pH = 7.4): 0.6098337
• Log P: 4.0363736
• 摩尔折射率: 93.24 cm^3
• 极化性: 35.170666 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.96
• LOG S: -5.79
• 溶解度: 6.80e-04 g/l

详细说明

DrugBank - DB08084

Drug information: experimental