N,N-dimethyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 340843
• 分子式: C12H18F4N2O3
• 平均质量: 314.2765328
• 单一同位素质量: 314.12535533
• SMILES: N1(C(C(=O)N(C)C)CCC1)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(C1CCCN1C(=O)COCC(C(F)F)(F)F)N(C)C
• InChI: InChI=1S/C12H18F4N2O3/c1-17(2)10(20)8-4-3-5-18(8)9(19)6-21-7-12(15,16)11(13)14/h8,11H,3-7H2,1-2H3
• InChIKey: OKMJBQMYUFKFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
• 别名: N,N-dimethyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.696436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1460673
• LogD (pH = 7.4): 0.1460673
• Log P: 0.1460673
• 摩尔折射率: 64.9276 cm^3
• 极化性: 24.672625 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5