ethyl 2-(6-chloro-5-fluoropyridine-3-carbonyl)-3-(ethylamino)prop-2-enoate

• ChemBase编号: 96291
• 分子式: C13H14ClFN2O3
• 平均质量: 300.7132632
• 单一同位素质量: 300.06769822
• SMILES: n1cc(cc(c1Cl)F)C(=O)/C(=C/NCC)/C(=O)OCC
• Canonical SMILES: CCN/C=C(/C(=O)c1cnc(c(c1)F)Cl)\C(=O)OCC
• InChI: InChI=1S/C13H14ClFN2O3/c1-3-16-7-9(13(19)20-4-2)11(18)8-5-10(15)12(14)17-6-8/h5-7,16H,3-4H2,1-2H3
• InChIKey: VPSFKAXOHMEKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(6-chloro-5-fluoropyridine-3-carbonyl)-3-(ethylamino)prop-2-enoate
• IUPAC传统名: ethyl 2-(6-chloro-5-fluoropyridine-3-carbonyl)-3-(ethylamino)prop-2-enoate
• 别名: ethyl 2-[(6-chloro-5-fluoropyridin-3-yl)carbonyl]-3-(ethylamino)acrylate

登记号

• MDL号: MFCD09998140
• PubChem SID: 162082940
• PubChem CID: 2781264

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9214653
• LogD (pH = 7.4): 1.9215106
• Log P: 1.921511
• 摩尔折射率: 73.7845 cm^3
• 极化性: 27.656763 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true