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

• ChemBase编号: 654804
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(on2)CC)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-2-15-18-14(20-23-15)11-22-10-6-9-13(22)17-19-16(21-24-17)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
• InChIKey: SPWOECVZWCTWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-ethyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-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): 3.5525799
• LogD (pH = 7.4): 3.6739192
• Log P: 3.6757078
• 摩尔折射率: 101.0482 cm^3
• 极化性: 34.03771 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