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

• ChemBase编号: 641413
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-17(12-14-6-4-10-20-13-14)23-11-5-9-16(23)19-21-18(22-25-19)15-7-2-1-3-8-15/h1-4,6-8,10,13,16H,5,9,11-12H2
• InChIKey: JFDPHPPJGWJVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-oxo-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): 2.6008825
• LogD (pH = 7.4): 2.6814
• Log P: 2.6825552
• 摩尔折射率: 104.0774 cm^3
• 极化性: 35.93469 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.07
• LOG S: -2.11
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4