2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 244428
• 分子式: C13H15F3N2O4
• 平均质量: 320.2644096
• 单一同位素质量: 320.09839163
• SMILES: N1(C(=O)OCC(F)(F)F)C(C(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCC(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C13H15F3N2O4/c14-13(15,16)8-22-12(20)18-5-1-4-10(18)11(19)17-7-9-3-2-6-21-9/h2-3,6,10H,1,4-5,7-8H2,(H,17,19)
• InChIKey: PQKSOBBFJRNPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• 别名: 2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD22628528
• PubChem SID: 164300338
• PubChem CID: 53574569

理论计算性质

• Acid pKa: 11.413108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.288641
• LogD (pH = 7.4): 1.2886041
• Log P: 1.2886415
• 摩尔折射率: 68.4263 cm^3
• 极化性: 25.804026 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.012

产品相关信息

• 纯度: 95%