2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 476000
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-16-20-10-12-23(16)13-17(25)24-11-6-9-15(24)19-21-18(22-26-19)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3
• InChIKey: WJZCMYUSWCIZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6668847
• LogD (pH = 7.4): 2.551478
• Log P: 2.7310622
• 摩尔折射率: 107.9304 cm^3
• 极化性: 37.262424 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.72
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5