N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide

• ChemBase编号: 444254
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cscc1
• InChI: InChI=1S/C17H17FN2O2S/c18-14-3-1-12(2-4-14)5-7-20-10-15(9-16(20)21)19-17(22)13-6-8-23-11-13/h1-4,6,8,11,15H,5,7,9-10H2,(H,19,22)
• InChIKey: WYSIDNPABOWRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.227488
• LogD (pH = 7.4): 2.227488
• Log P: 2.227488
• 摩尔折射率: 86.8237 cm^3
• 极化性: 32.6709 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5