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

• ChemBase编号: 864892
• 分子式: C16H14ClFN2O2S
• 平均质量: 352.8109632
• 单一同位素质量: 352.0448546
• SMILES: N1(C(=O)CC(NC(=O)c2sc(cc2)Cl)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C16H14ClFN2O2S/c17-14-5-4-13(23-14)16(22)19-12-7-15(21)20(9-12)8-10-2-1-3-11(18)6-10/h1-6,12H,7-9H2,(H,19,22)
• InChIKey: ZJCQGRUFAWQEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.841307
• LogD (pH = 7.4): 2.8413067
• Log P: 2.841307
• 摩尔折射率: 85.8175 cm^3
• 极化性: 32.84084 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: 3.59
• LOG S: -4.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4