N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 611795
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)NCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18FN5O2/c20-14-8-6-13(7-9-14)12-22-19(26)25-11-3-5-16(25)18-23-17(24-27-18)15-4-1-2-10-21-15/h1-2,4,6-10,16H,3,5,11-12H2,(H,22,26)
• InChIKey: WBQIVHFBADXGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• 别名: N-(4-fluorobenzyl)-2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1014574
• Log P: 3.1014576
• 摩尔折射率: 107.3859 cm^3
• 极化性: 36.787796 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.897655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1014574

Provided by Chembridge

• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1