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

• ChemBase编号: 502674
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C18H17N5O2/c24-16(11-13-5-3-8-19-12-13)23-10-4-7-15(23)18-21-17(22-25-18)14-6-1-2-9-20-14/h1-3,5-6,8-9,12,15H,4,7,10-11H2
• InChIKey: ZORUXYKJECAEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 2-{5-[1-(3-pyridinylacetyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7542284
• LogD (pH = 7.4): 1.834746
• Log P: 1.8359011
• 摩尔折射率: 101.5485 cm^3
• 极化性: 35.061405 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -0.84
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4