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

• ChemBase编号: 509167
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C17H16N4O2S/c22-15(10-12-6-9-24-11-12)21-8-3-5-14(21)17-19-16(20-23-17)13-4-1-2-7-18-13/h1-2,4,6-7,9,11,14H,3,5,8,10H2
• InChIKey: DLOJGRXHRGWBNW-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-(thiophen-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-(thiophen-3-yl)ethanone
• 别名: 2-{5-[1-(3-thienylacetyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.807169
• LogD (pH = 7.4): 2.807169
• Log P: 2.807169
• 摩尔折射率: 100.8112 cm^3
• 极化性: 34.62969 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: 1.75
• LOG S: -3.18
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4