5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 656416
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nnc(o2)CC)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-2-14-19-20-15(23-14)11-22-10-6-9-13(22)17-18-16(21-24-17)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
• InChIKey: YMQQYKPLVAEWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9970216
• LogD (pH = 7.4): 2.4543257
• Log P: 2.4647884
• 摩尔折射率: 101.174 cm^3
• 极化性: 34.037617 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.05
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5