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

• ChemBase编号: 624841
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H18N4O2/c1-9-5-6-14-13(7-9)16(10(2)11(3)19-14)17(22)18-8-15-21-20-12(4)23-15/h5-7H,8H2,1-4H3,(H,18,22)
• InChIKey: AGGZTLRLVKGLJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2527381
• LogD (pH = 7.4): 1.2654097
• Log P: 1.2655739
• 摩尔折射率: 87.9342 cm^3
• 极化性: 33.372692 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: 2.03
• LOG S: -3.2
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3