2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid

• ChemBase编号: 4706
• 分子式: C24H23F3N2O5
• 平均质量: 476.4450296
• 单一同位素质量: 476.15590651
• SMILES: CCCc1c2onc(C(F)(F)F)c2ccc1OCCCOc1cc2c(cc1)n(cc2)CC(=O)O
• Canonical SMILES: CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
• InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
• IUPAC传统名: [5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)indol-1-yl]acetic acid
• 别名: 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

登记号

• PubChem SID: 160968138; 99443524
• PubChem CID: 9547900

理论计算性质

JChem

• Acid pKa: 3.9562714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8181784
• LogD (pH = 7.4): 2.186074
• Log P: 5.369686
• 摩尔折射率: 117.6212 cm^3
• 极化性: 46.16363 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.3
• LOG S: -4.59
• 溶解度: 1.22e-02 g/l

详细说明

DrugBank - DB07053

Drug information: experimental