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

• ChemBase编号: 314252
• 分子式: C16H15FN2O2S
• 平均质量: 318.3659032
• 单一同位素质量: 318.08382695
• SMILES: N1(C(=O)CC(NC(=O)c2sccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cccs1
• InChI: InChI=1S/C16H15FN2O2S/c17-12-4-1-3-11(7-12)9-19-10-13(8-15(19)20)18-16(21)14-5-2-6-22-14/h1-7,13H,8-10H2,(H,18,21)
• InChIKey: ZDQXOBRROBJLAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24384
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0712662
• LogD (pH = 7.4): 2.0712662
• Log P: 2.0712662
• 摩尔折射率: 81.8528 cm^3
• 极化性: 30.8459 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4