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

• ChemBase编号: 686187
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: N1(C(=O)CC(NC(=O)c2c3nccnc3ccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C20H17FN4O2/c21-14-4-1-3-13(9-14)11-25-12-15(10-18(25)26)24-20(27)16-5-2-6-17-19(16)23-8-7-22-17/h1-9,15H,10-12H2,(H,24,27)
• InChIKey: GFICYUIJACDFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4842137
• LogD (pH = 7.4): 1.4842174
• Log P: 1.4842175
• 摩尔折射率: 96.3553 cm^3
• 极化性: 37.833263 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.87
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4