5-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 451369
• 分子式: C14H16F4N2O3S
• 平均质量: 368.3470528
• 单一同位素质量: 368.08177626
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H16F4N2O3S/c15-13(16)14(17,18)7-23-6-11(21)20-5-1-2-8(20)9-3-4-10(24-9)12(19)22/h3-4,8,13H,1-2,5-7H2,(H2,19,22)
• InChIKey: MUUBDMUIZUIHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4959195
• LogD (pH = 7.4): 1.4959198
• Log P: 1.4959195
• 摩尔折射率: 77.5173 cm^3
• 极化性: 29.067543 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.5
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6