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

• ChemBase编号: 416879
• 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(c1C)C)ccc(c2)C)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C18H20N4O2/c1-9-6-7-15-14(8-9)16(10(2)11(3)19-15)17(23)20-12(4)18-22-21-13(5)24-18/h6-8,12H,1-5H3,(H,20,23)
• InChIKey: ZMILABUTTYIMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.175478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8216664
• LogD (pH = 7.4): 1.8341761
• Log P: 1.8343381
• 摩尔折射率: 92.4281 cm^3
• 极化性: 35.212936 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.6
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3