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

• ChemBase编号: 792048
• 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)c2cscc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cscc1
• InChI: InChI=1S/C16H15FN2O2S/c17-13-3-1-11(2-4-13)8-19-9-14(7-15(19)20)18-16(21)12-5-6-22-10-12/h1-6,10,14H,7-9H2,(H,18,21)
• InChIKey: HNCVRPWNVQONLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9388268
• LogD (pH = 7.4): 1.9388269
• Log P: 1.9388269
• 摩尔折射率: 82.0687 cm^3
• 极化性: 30.840565 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