N-[(2-fluorophenyl)methyl]-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide

• ChemBase编号: 370722
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1c(onc1c1ccncc1)C1N(CC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1onc(n1)c1ccncc1)NCc1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c21-16-5-2-1-4-15(16)12-23-18(27)13-26-11-3-6-17(26)20-24-19(25-28-20)14-7-9-22-10-8-14/h1-2,4-5,7-10,17H,3,6,11-13H2,(H,23,27)
• InChIKey: IRXBJRNKKRGQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• 别名: N-(2-fluorobenzyl)-2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.144253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7336099
• LogD (pH = 7.4): 2.3843505
• Log P: 2.404026
• 摩尔折射率: 112.7168 cm^3
• 极化性: 38.990097 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.45
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6