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

• ChemBase编号: 576923
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(noc1CNC(=O)CCc1ccncc1)Cc1sccc1
• Canonical SMILES: O=C(CCc1ccncc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H16N4O2S/c21-15(4-3-12-5-7-17-8-6-12)18-11-16-19-14(20-22-16)10-13-2-1-9-23-13/h1-2,5-9H,3-4,10-11H2,(H,18,21)
• InChIKey: OELKWXDKFIRGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(pyridin-4-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-pyridin-4-yl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.325269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0737722
• LogD (pH = 7.4): 2.1895392
• Log P: 2.1912973
• 摩尔折射率: 87.3205 cm^3
• 极化性: 32.762783 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.92
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7