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

• ChemBase编号: 650326
• 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)Cc2cc(F)ccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H20FN3O3/c1-3-15-17(11(2)25-21-15)18(24)20-14-8-16(23)22(10-14)9-12-5-4-6-13(19)7-12/h4-7,14H,3,8-10H2,1-2H3,(H,20,24)
• InChIKey: HHANWIQIRVVPPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5543907
• LogD (pH = 7.4): 1.5543972
• Log P: 1.5543977
• 摩尔折射率: 90.773 cm^3
• 极化性: 33.55866 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: 2.1
• LOG S: -3.78
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4