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

• ChemBase编号: 550333
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(noc(c1)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C17H18FN3O3/c1-11-8-15(20-24-11)17(23)19-14-9-16(22)21(10-14)7-6-12-2-4-13(18)5-3-12/h2-5,8,14H,6-7,9-10H2,1H3,(H,19,23)
• InChIKey: MBDQZBXUUJQQJW-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-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.528385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.397003
• LogD (pH = 7.4): 1.3970003
• Log P: 1.3970032
• 摩尔折射率: 85.9376 cm^3
• 极化性: 31.814198 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: 2.41
• LOG S: -3.72
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5