3-[(4-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 746237
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(cc(no1)Cc1ccc(F)cc1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H20FN3O3/c19-14-6-4-13(5-7-14)11-15-12-16(25-21-15)18(24)20-8-2-10-22-9-1-3-17(22)23/h4-7,12H,1-3,8-11H2,(H,20,24)
• InChIKey: NPVCKBSDYMAVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.436235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9730213
• LogD (pH = 7.4): 0.97298676
• Log P: 0.97302216
• 摩尔折射率: 90.9334 cm^3
• 极化性: 33.636147 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.88
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7