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

• ChemBase编号: 499707
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1c(noc1CNC(=O)c1c2c(nc(c1)C)cccc2)Cc1sccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H16N4O2S/c1-12-9-15(14-6-2-3-7-16(14)21-12)19(24)20-11-18-22-17(23-25-18)10-13-5-4-8-26-13/h2-9H,10-11H2,1H3,(H,20,24)
• InChIKey: DVJXJGWLKBWZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.59226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2791162
• LogD (pH = 7.4): 3.2832286
• Log P: 3.2832813
• 摩尔折射率: 99.3378 cm^3
• 极化性: 38.09533 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5