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

• ChemBase编号: 422706
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c(noc1C)CNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C21H18N4O2/c1-13-7-9-15(10-8-13)19-11-17(16-5-3-4-6-18(16)24-19)21(26)22-12-20-23-14(2)27-25-20/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: YZJBNOGIYHSXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.830547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9089754
• LogD (pH = 7.4): 3.90921
• Log P: 3.909213
• 摩尔折射率: 102.9399 cm^3
• 极化性: 40.814877 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: 2.93
• LOG S: -4.32
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4