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

• ChemBase编号: 780435
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O3/c1-2-16-15(10-20-25-16)18(24)21-14-9-17(23)22(11-14)8-7-12-3-5-13(19)6-4-12/h3-6,10,14H,2,7-9,11H2,1H3,(H,21,24)
• InChIKey: CIPOMYOXKSFOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,2-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.303216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5336747
• LogD (pH = 7.4): 1.5336747
• Log P: 1.5336752
• 摩尔折射率: 90.8336 cm^3
• 极化性: 33.636032 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.91
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6