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

• ChemBase编号: 502635
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(nc(on1)CN1C(c2ncccc2)CCC1)c1sccc1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4OS/c1-2-8-17-12(5-1)13-6-3-9-20(13)11-15-18-16(19-21-15)14-7-4-10-22-14/h1-2,4-5,7-8,10,13H,3,6,9,11H2
• InChIKey: XHFGAHCFARUTFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4337108
• LogD (pH = 7.4): 3.0691605
• Log P: 3.087943
• 摩尔折射率: 96.0646 cm^3
• 极化性: 33.091434 Å^3
• 极化表面积: 55.05 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: 2.22
• LOG S: -2.46
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4