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

• ChemBase编号: 511803
• 分子式: C17H16ClFN2O2S
• 平均质量: 366.8375432
• 单一同位素质量: 366.06050466
• SMILES: N1(C(=O)CC(NC(=O)c2sc(cc2)Cl)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C17H16ClFN2O2S/c18-15-6-5-14(24-15)17(23)20-13-9-16(22)21(10-13)8-7-11-1-3-12(19)4-2-11/h1-6,13H,7-10H2,(H,20,23)
• InChIKey: JKXIVAKCVNFBPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1299682
• LogD (pH = 7.4): 3.129968
• Log P: 3.1299682
• 摩尔折射率: 90.5725 cm^3
• 极化性: 34.66605 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: 4.19
• LOG S: -4.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5