ethyl 2-[(2-chlorophenyl)formamido]-2-[(2-chloropyridin-3-yl)amino]-3,3,3-trifluoropropanoate

• ChemBase编号: 95832
• 分子式: C17H14Cl2F3N3O3
• 平均质量: 436.2125696
• 单一同位素质量: 435.03643134
• SMILES: N(C(C(F)(F)F)(Nc1c(nccc1)Cl)C(=O)OCC)C(=O)c1c(cccc1)Cl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1ccccc1Cl)Nc1cccnc1Cl
• InChI: InChI=1S/C17H14Cl2F3N3O3/c1-2-28-15(27)16(17(20,21)22,24-12-8-5-9-23-13(12)19)25-14(26)10-6-3-4-7-11(10)18/h3-9,24H,2H2,1H3,(H,25,26)
• InChIKey: JPLQQCSOXFIWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-chlorophenyl)formamido]-2-[(2-chloropyridin-3-yl)amino]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-[(2-chlorophenyl)formamido]-2-[(2-chloropyridin-3-yl)amino]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-[(2-chlorobenzoyl)amino]-2-[(2-chloro-3-pyridyl)amino]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00789113
• PubChem SID: 162082481
• PubChem CID: 2780484

理论计算性质

• Acid pKa: 12.679215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3329997
• LogD (pH = 7.4): 4.3329983
• Log P: 4.333
• 摩尔折射率: 98.8777 cm^3
• 极化性: 36.382565 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true