6-ethyl-2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 465907
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nnc(o1)C)C(NC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1nnc(o1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-5-13-6-7-16-14(9-13)15(8-10(2)19-16)17(23)20-11(3)18-22-21-12(4)24-18/h6-9,11H,5H2,1-4H3,(H,20,23)
• InChIKey: KVHRLOUAXZJBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.850506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7602407
• LogD (pH = 7.4): 1.7654189
• Log P: 1.7654853
• 摩尔折射率: 91.9879 cm^3
• 极化性: 35.289818 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.45
• LOG S: -3.66
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4