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

• ChemBase编号: 352063
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1nonc1C
• InChI: InChI=1S/C15H15FN4O3/c1-9-14(19-23-18-9)15(22)17-12-6-13(21)20(8-12)7-10-2-4-11(16)5-3-10/h2-5,12H,6-8H2,1H3,(H,17,22)
• InChIKey: MFHCCTBPNXQURG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.808398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26445052
• LogD (pH = 7.4): 0.26443568
• Log P: 0.2644507
• 摩尔折射率: 79.553 cm^3
• 极化性: 29.181778 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.81
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4