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

• ChemBase编号: 413079
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN3O3/c1-3-15-20-11(2)17(25-15)18(24)21-14-8-16(23)22(10-14)9-12-4-6-13(19)7-5-12/h4-7,14H,3,8-10H2,1-2H3,(H,21,24)
• InChIKey: QVIMRVAFMOBYIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.035863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97524744
• LogD (pH = 7.4): 0.9752481
• Log P: 0.97524816
• 摩尔折射率: 89.2089 cm^3
• 极化性: 33.561703 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4