3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 476123
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: n1c(onc1CNC(=O)CCn1c(=O)cccc1C)c1sccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4O3S/c1-11-4-2-6-15(22)20(11)8-7-14(21)17-10-13-18-16(23-19-13)12-5-3-9-24-12/h2-6,9H,7-8,10H2,1H3,(H,17,21)
• InChIKey: XJXGLJCWOBRELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.862517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4646504
• LogD (pH = 7.4): 1.4646491
• Log P: 1.4646504
• 摩尔折射率: 102.9949 cm^3
• 极化性: 34.081543 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6