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

• ChemBase编号: 498753
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ncoc1C
• InChI: InChI=1S/C17H18FN3O3/c1-11-16(19-10-24-11)17(23)20-14-8-15(22)21(9-14)7-6-12-2-4-13(18)5-3-12/h2-5,10,14H,6-9H2,1H3,(H,20,23)
• InChIKey: DHDVMXBZYXOAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97434914
• LogD (pH = 7.4): 0.97434914
• Log P: 0.97434914
• 摩尔折射率: 85.205 cm^3
• 极化性: 31.811409 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: 2.05
• LOG S: -3.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5