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

• ChemBase编号: 354608
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1nc(oc1CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C16H16N4O2/c1-9-4-5-14-12(6-9)13(7-10(2)18-14)16(21)17-8-15-20-19-11(3)22-15/h4-7H,8H2,1-3H3,(H,17,21)
• InChIKey: PQXIGZWDHREGLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.767337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74668145
• LogD (pH = 7.4): 0.75208306
• Log P: 0.75215244
• 摩尔折射率: 82.893 cm^3
• 极化性: 31.610018 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: 1.57
• LOG S: -2.7
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3