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

• ChemBase编号: 743180
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C)cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C22H20N4O2/c1-14-8-10-16(11-9-14)20-12-18(17-6-4-5-7-19(17)24-20)22(27)26(3)13-21-23-15(2)28-25-21/h4-12H,13H2,1-3H3
• InChIKey: BHWYOPAMRGVTNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.144581
• LogD (pH = 7.4): 4.1447973
• Log P: 4.1447997
• 摩尔折射率: 107.8366 cm^3
• 极化性: 42.660183 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4