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

• ChemBase编号: 4716
• 分子式: C18H11F3N2O2S
• 平均质量: 376.3523496
• 单一同位素质量: 376.04933326
• SMILES: c1c2c(ccc1)c(cn2CC(=O)O)Cc1sc2c(c(F)c(F)cc2F)n1
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)Cc1sc2c(n1)c(F)c(cc2F)F
• InChI: InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
• InChIKey: KYHVTMFADJNSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
• IUPAC传统名: {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl}acetic acid
• 别名: {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID

登记号

• PubChem SID: 160968148; 99443534
• PubChem CID: 157839

理论计算性质

JChem

• Acid pKa: 4.215478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9934497
• LogD (pH = 7.4): 1.2752192
• Log P: 4.2994037
• 摩尔折射率: 89.0083 cm^3
• 极化性: 35.4426 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.94
• LOG S: -4.53
• 溶解度: 1.10e-02 g/l

详细说明

DrugBank - DB07063

Drug information: experimental