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

• ChemBase编号: 516157
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(onc1c1ccccc1)C1N(CCc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)CCN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-2-7-15(8-3-1)18-21-19(24-22-18)17-10-6-13-23(17)14-11-16-9-4-5-12-20-16/h1-5,7-9,12,17H,6,10-11,13-14H2
• InChIKey: BUSVBDUUBORULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1219014
• LogD (pH = 7.4): 2.906551
• Log P: 3.6390927
• 摩尔折射率: 103.8741 cm^3
• 极化性: 36.18496 Å^3
• 极化表面积: 55.05 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: 2.9
• LOG S: -1.71
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5