2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 647616
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(onc1CNC(=O)C(N1CCCC1)c1cnccc1)c1sccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c24-17(16(23-8-1-2-9-23)13-5-3-7-19-11-13)20-12-15-21-18(25-22-15)14-6-4-10-26-14/h3-7,10-11,16H,1-2,8-9,12H2,(H,20,24)
• InChIKey: VCYIMUMEOANRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.25974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5332636
• LogD (pH = 7.4): 1.7896729
• Log P: 1.8966861
• 摩尔折射率: 109.2645 cm^3
• 极化性: 38.008217 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.28
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6