1,2-diethyl 3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1,2-dicarboxylate

• ChemBase编号: 100221
• 分子式: C17H18F3NO5
• 平均质量: 373.3237296
• 单一同位素质量: 373.11370734
• SMILES: O(CC)C(=O)C1C(C1C(=O)OCC)C(=O)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1C(C1C(=O)Nc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C17H18F3NO5/c1-3-25-15(23)12-11(13(12)16(24)26-4-2)14(22)21-10-7-5-6-9(8-10)17(18,19)20/h5-8,11-13H,3-4H2,1-2H3,(H,21,22)
• InChIKey: AAFNHLREYMRPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-diethyl 3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1,2-dicarboxylate
• IUPAC传统名: 1,2-diethyl 3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1,2-dicarboxylate
• 别名: Diethyl 3-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-cyclopropanedicarboxylate 97%

登记号

• MDL号: MFCD01315628
• PubChem SID: 162087368
• PubChem CID: 2774045

理论计算性质

• Acid pKa: 13.684591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5528274
• LogD (pH = 7.4): 2.5528271
• Log P: 2.319494
• 摩尔折射率: 85.8091 cm^3
• 极化性: 32.06947 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 115-117°C

安全信息

• 保存注意事项: Irritant