2-(pyrrolidin-1-yl)(2H4)ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate

• ChemBase编号: 169014
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: c1(ccc2c(c1)nccc2Nc1c(cccc1)C(=O)OCCN1CCCC1)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCCC1
• InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)16-7-8-17-20(9-10-27-21(17)15-16)28-19-6-2-1-5-18(19)22(30)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H,27,28)
• InChIKey: DQOYUDHAZMAVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)(^2H₄)ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
• IUPAC传统名: 2-(pyrrolidin-1-yl)(^2H₄)ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
• 别名: 2-[[7-(Trifluoromethyl)-4-quinolinyl]amino]benzoic Acid 2-(1-Pyrrolidinyl)ethyl-d4 Ester; Florifenine-d4

登记号

• PubChem SID: 162263146
• PubChem CID: 71316775

理论计算性质

• Acid pKa: 16.689034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.508871
• LogD (pH = 7.4): 5.171772
• Log P: 6.176594
• 摩尔折射率: 112.0246 cm^3
• 极化性: 43.03337 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F405852

Labelled F405850 (F405850). A novel anti-inflammatory agent. Florifenine also inhibited neutrophil migration and PGE2 content in the inflamed ears.

参考文献

• Wolfe, M.N., et al.: Engl. J. Med., 128,1121 (1999)
• Cena, C., J. Med. Chem., 46, 747 (1999)