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

• ChemBase编号: 446738
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-2-18-23-19(27-24-18)14-7-5-8-15(13-14)22-20(26)25-12-6-10-17(25)16-9-3-4-11-21-16/h3-5,7-9,11,13,17H,2,6,10,12H2,1H3,(H,22,26)
• InChIKey: WFTRTSKCJBQNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7233999
• LogD (pH = 7.4): 3.7375288
• Log P: 3.737713
• 摩尔折射率: 113.5799 cm^3
• 极化性: 38.825706 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.29
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4