2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid

• ChemBase编号: 2547
• 分子式: C17H10F4N2O4S
• 平均质量: 414.3309128
• 单一同位素质量: 414.02974069
• SMILES: c1c(c(ccc1F)C(=O)NCc1nc2c(s1)c(F)cc(F)c2F)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(F)ccc1C(=O)NCc1sc2c(n1)c(F)c(cc2F)F
• InChI: InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
• InChIKey: ZCAGEXZTORJQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
• IUPAC传统名: 5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxyacetic acid
• 别名: IDD552

登记号

• PubChem SID: 160965997; 46508624
• PubChem CID: 448658

理论计算性质

JChem

• Acid pKa: 3.3876271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77577645
• LogD (pH = 7.4): -0.52981436
• Log P: 2.8765476
• 摩尔折射率: 88.4568 cm^3
• 极化性: 33.94711 Å^3
• 极化表面积: 88.52 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: 3.06
• LOG S: -5.05
• 溶解度: 3.67e-03 g/l

详细说明

DrugBank - DB02834

Drug information: experimental